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PUBCHEM-ZINC02862990

 MMsINC code: MMs02945282
Type: Neutral
Formula: C22H20N4O2S3
SMILES:   s1ccnc1NC(=O)C(SC1=Nc2sc3CCCCc3c2C(=O)N1c1ccccc1)C
InChI:   InChI=1/C22H20N4O2S3/c1-13(18(27)24-21-23-11-12-29-21)30-22-25-19-17(15-9-5-6-10-16(15)31-19)20(28)26(22)14-7-3-2-4-8-14/h2-4,7-8,11-13H,5-6,9-10H2,1H3,(H,23,24,27)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=98.3786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.626 g/mol  logS: -7.80599  SlogP: 5.49164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466579  Sterimol/B1: 2.33011  Sterimol/B2: 3.85856  Sterimol/B3: 5.16357
  Sterimol/B4: 9.39987  Sterimol/L: 19.7928 
 
 Surface and Volume Properties
  Accessible surface: 714.74  Positive charged surface: 428.163  Negative charged surface: 286.577  Volume: 410.25
  Hydrophobic surface: 585.845  Hydrophilic surface: 128.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.