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CHEMDIV-ZINC07001998

 MMsINC code: MMs01069779
Type: Neutral
Formula: C21H25N5O2S
SMILES:   s1c(nnc1-n1cccc1CNCc1ccc(cc1)C)N1CCC(CC1)C(O)=O
InChI:   InChI=1/C21H25N5O2S/c1-15-4-6-16(7-5-15)13-22-14-18-3-2-10-26(18)21-24-23-20(29-21)25-11-8-17(9-12-25)19(27)28/h2-7,10,17,22H,8-9,11-14H2,1H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.53 g/mol  logS: -4.45327  SlogP: 3.76082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764882  Sterimol/B1: 2.21529  Sterimol/B2: 2.25695  Sterimol/B3: 4.91313
  Sterimol/B4: 11.9932  Sterimol/L: 17.8543 
 
 Surface and Volume Properties
  Accessible surface: 706.192  Positive charged surface: 442.051  Negative charged surface: 264.142  Volume: 391.375
  Hydrophobic surface: 528.786  Hydrophilic surface: 177.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.