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PUBCHEM-ZINC05993023

 MMsINC code: MMs03479694
Type: Neutral
Formula: C12H14ClN5OS
SMILES:   Clc1cc(NC(=O)C(Sc2nnc(n2N)C)C)ccc1
InChI:   InChI=1/C12H14ClN5OS/c1-7(20-12-17-16-8(2)18(12)14)11(19)15-10-5-3-4-9(13)6-10/h3-7H,14H2,1-2H3,(H,15,19)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=64.0095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.797 g/mol  logS: -4.63667  SlogP: 2.07302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220643  Sterimol/B1: 2.48602  Sterimol/B2: 3.58234  Sterimol/B3: 3.8243
  Sterimol/B4: 4.44232  Sterimol/L: 17.6746 
 
 Surface and Volume Properties
  Accessible surface: 537.392  Positive charged surface: 276.136  Negative charged surface: 261.256  Volume: 270.625
  Hydrophobic surface: 358.625  Hydrophilic surface: 178.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.