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ENAMINE-ZINC05270304

 MMsINC code: MMs01606528
Type: Neutral
Formula: C15H19N3O2S2
SMILES:   s1cccc1CCNC(=O)CSC=1NC(=O)C=C(N=1)CCC
InChI:   InChI=1/C15H19N3O2S2/c1-2-4-11-9-13(19)18-15(17-11)22-10-14(20)16-7-6-12-5-3-8-21-12/h3,5,8-9H,2,4,6-7,10H2,1H3,(H,16,20)(H,17,18,19)

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Potential Energy
Epot(MMFF94)=8.51638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.468 g/mol  logS: -4.5462  SlogP: 2.30977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262271  Sterimol/B1: 2.07002  Sterimol/B2: 3.56498  Sterimol/B3: 3.60496
  Sterimol/B4: 8.56807  Sterimol/L: 18.4111 
 
 Surface and Volume Properties
  Accessible surface: 618.172  Positive charged surface: 363.973  Negative charged surface: 254.199  Volume: 312.5
  Hydrophobic surface: 420.632  Hydrophilic surface: 197.54
 
 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.