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PUBCHEM-ZINC04223449

 MMsINC code: MMs03102823
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   s1c2c(CCN(C2)CC)c(C(OCC)=O)c1NC(=O)c1sc2c(n1)cccc2
InChI:   InChI=1/C20H21N3O3S2/c1-3-23-10-9-12-15(11-23)28-18(16(12)20(25)26-4-2)22-17(24)19-21-13-7-5-6-8-14(13)27-19/h5-8H,3-4,9-11H2,1-2H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=96.3567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -5.0812  SlogP: 4.43117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228921  Sterimol/B1: 2.15597  Sterimol/B2: 3.15702  Sterimol/B3: 3.54245
  Sterimol/B4: 10.6008  Sterimol/L: 19.5758 
 
 Surface and Volume Properties
  Accessible surface: 696.387  Positive charged surface: 425.738  Negative charged surface: 270.649  Volume: 372.125
  Hydrophobic surface: 542.407  Hydrophilic surface: 153.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03102824
PUBCHEM-ZINC04223449