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ENAMINE-ZINC03571729

 MMsINC code: MMs01514108
Type: Neutral
Formula: C20H23N3OS2
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN(Cc1ccc(SC)cc1)C
InChI:   InChI=1/C20H23N3OS2/c1-23(11-13-7-9-14(25-2)10-8-13)12-17-21-19(24)18-15-5-3-4-6-16(15)26-20(18)22-17/h7-10H,3-6,11-12H2,1-2H3,(H,21,22,24)

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Potential Energy
Epot(MMFF94)=80.2247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.556 g/mol  logS: -5.93246  SlogP: 4.52054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459424  Sterimol/B1: 2.33826  Sterimol/B2: 4.21189  Sterimol/B3: 5.62052
  Sterimol/B4: 5.73656  Sterimol/L: 19.1264 
 
 Surface and Volume Properties
  Accessible surface: 641.044  Positive charged surface: 416.997  Negative charged surface: 224.048  Volume: 366.25
  Hydrophobic surface: 519.561  Hydrophilic surface: 121.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01514109
ENAMINE-ZINC03571729