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NIH-ZINC06577273

 MMsINC code: MMs02541563
Type: Neutral
Formula: C27H32N4O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)N1CCN(CC1)c1cccc(C)c1C)c1c2ncccc2cc
c1
InChI:   InChI=1/C27H32N4O3S/c1-20-7-3-11-24(21(20)2)29-15-17-30(18-16-29)27(32)23-10-6-14-31(19-23)35(33,34)25-12-4-8-22-9-5-13-28-26(22)25/h3-5,7-9,11-13,23H,6,10,14-19H2,1-2H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.644 g/mol  logS: -4.7674  SlogP: 3.60114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454349  Sterimol/B1: 3.91699  Sterimol/B2: 5.063  Sterimol/B3: 5.08347
  Sterimol/B4: 5.61222  Sterimol/L: 21.9052 
 
 Surface and Volume Properties
  Accessible surface: 765.662  Positive charged surface: 494.753  Negative charged surface: 265.312  Volume: 466.25
  Hydrophobic surface: 672.335  Hydrophilic surface: 93.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.