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CHEMSTAR-ZINC04109741

 MMsINC code: MMs01104003
Type: Neutral
Formula: C27H30N4O3S2
SMILES:   s1cccc1C(=O)N1CCN(CC1)c1ccc(NC(=S)NC(=O)c2cc(OCC(C)C)ccc2)cc
1
InChI:   InChI=1/C27H30N4O3S2/c1-19(2)18-34-23-6-3-5-20(17-23)25(32)29-27(35)28-21-8-10-22(11-9-21)30-12-14-31(15-13-30)26(33)24-7-4-16-36-24/h3-11,16-17,19H,12-15,18H2,1-2H3,(H2,28,29,32,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=253.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.694 g/mol  logS: -7.31689  SlogP: 4.8721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265329  Sterimol/B1: 2.73924  Sterimol/B2: 3.49255  Sterimol/B3: 5.62641
  Sterimol/B4: 6.14928  Sterimol/L: 27.4129 
 
 Surface and Volume Properties
  Accessible surface: 851.177  Positive charged surface: 512.634  Negative charged surface: 338.544  Volume: 485.75
  Hydrophobic surface: 650.276  Hydrophilic surface: 200.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.