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ASINEX-ZINC04130255

 MMsINC code: MMs00307473
Type: Neutral
Formula: C12H13ClN4O2S
SMILES:   Clc1cc(NCc2nnc(SCC(O)=O)n2C)ccc1
InChI:   InChI=1/C12H13ClN4O2S/c1-17-10(15-16-12(17)20-7-11(18)19)6-14-9-4-2-3-8(13)5-9/h2-5,14H,6-7H2,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=38.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.781 g/mol  logS: -3.62684  SlogP: 2.8829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519416  Sterimol/B1: 2.2591  Sterimol/B2: 2.71901  Sterimol/B3: 5.02283
  Sterimol/B4: 5.24548  Sterimol/L: 18.2387 
 
 Surface and Volume Properties
  Accessible surface: 537.948  Positive charged surface: 287.395  Negative charged surface: 250.553  Volume: 266.625
  Hydrophobic surface: 342.194  Hydrophilic surface: 195.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00307474
ASINEX-ZINC04130255