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PUBCHEM-ZINC06197857

 MMsINC code: MMs03605200
Type: Neutral
Formula: C23H29N3O2S2
SMILES:   s1cccc1CN(CC1=Cc2cc(ccc2NC1=O)CC)C(=S)NCCCOCC
InChI:   InChI=1/C23H29N3O2S2/c1-3-17-8-9-21-18(13-17)14-19(22(27)25-21)15-26(16-20-7-5-12-30-20)23(29)24-10-6-11-28-4-2/h5,7-9,12-14H,3-4,6,10-11,15-16H2,1-2H3,(H,24,29)(H,25,27)

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Potential Energy
Epot(MMFF94)=61.7255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.636 g/mol  logS: -6.82149  SlogP: 4.71567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554697  Sterimol/B1: 2.39413  Sterimol/B2: 3.92913  Sterimol/B3: 4.41726
  Sterimol/B4: 12.3894  Sterimol/L: 18.5908 
 
 Surface and Volume Properties
  Accessible surface: 766.879  Positive charged surface: 481.145  Negative charged surface: 285.734  Volume: 429.625
  Hydrophobic surface: 599.554  Hydrophilic surface: 167.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.