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IBS-ZINC01473842

 MMsINC code: MMs01770426
Type: Tautomer
Formula: C19H18ClN5O3S
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)N\N=C/c2cc(O)c(O)cc2)n1CC
InChI:   InChI=1/C19H18ClN5O3S/c1-2-25-18(13-4-6-14(20)7-5-13)23-24-19(25)29-11-17(28)22-21-10-12-3-8-15(26)16(27)9-12/h3-10,26-27H,2,11H2,1H3,(H,22,28)/b21-10-

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Potential Energy
Epot(MMFF94)=143.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.904 g/mol  logS: -6.7035  SlogP: 3.5384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125665  Sterimol/B1: 2.16186  Sterimol/B2: 2.3402  Sterimol/B3: 3.59255
  Sterimol/B4: 7.98358  Sterimol/L: 21.0935 
 
 Surface and Volume Properties
  Accessible surface: 686.747  Positive charged surface: 359.68  Negative charged surface: 327.067  Volume: 375.5
  Hydrophobic surface: 425.441  Hydrophilic surface: 261.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs01770425
IBS-ZINC01473842