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ENAMINE-ZINC03554258

 MMsINC code: MMs01505504
Type: Tautomer
Formula: C16H13ClN6O3S2
SMILES:   Clc1sc(cc1)-c1nc(sc1)NC(=O)Cn1c2c(nc1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C16H13ClN6O3S2/c1-21-13-12(14(25)22(2)16(21)26)23(7-18-13)5-11(24)20-15-19-8(6-27-15)9-3-4-10(17)28-9/h3-4,6-7H,5H2,1-2H3,(H,19,20,24)

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Potential Energy
Epot(MMFF94)=13.7057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.904 g/mol  logS: -5.21941  SlogP: 3.2684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592887  Sterimol/B1: 2.99386  Sterimol/B2: 4.36325  Sterimol/B3: 5.02554
  Sterimol/B4: 5.85088  Sterimol/L: 20.8094 
 
 Surface and Volume Properties
  Accessible surface: 655.037  Positive charged surface: 375.986  Negative charged surface: 279.051  Volume: 352.375
  Hydrophobic surface: 498.085  Hydrophilic surface: 156.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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MMs01505503
ENAMINE-ZINC03554258