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IBS-ZINC01473842

 MMsINC code: MMs01770425
Type: Neutral
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)=110.556 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: 0.00670969  Sterimol/B1: 2.15442  Sterimol/B2: 2.51056  Sterimol/B3: 3.45932
  Sterimol/B4: 6.85716  Sterimol/L: 24.5632 
 
 Surface and Volume Properties
  Accessible surface: 705.767  Positive charged surface: 384.321  Negative charged surface: 321.446  Volume: 375.125
  Hydrophobic surface: 442.83  Hydrophilic surface: 262.937
 
 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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Ions/Tautomers related molecules


MMs01770426
IBS-ZINC01473842