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CHEMDIV-ZINC02717814

 MMsINC code: MMs00885572
Type: Neutral
Formula: C14H13ClN4OS
SMILES:   Clc1ccc(-n2ncc3c2N=C(SCCC)NC3=O)cc1
InChI:   InChI=1/C14H13ClN4OS/c1-2-7-21-14-17-12-11(13(20)18-14)8-16-19(12)10-5-3-9(15)4-6-10/h3-6,8H,2,7H2,1H3,(H,17,18,20)

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Potential Energy
Epot(MMFF94)=38.2352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.804 g/mol  logS: -4.96773  SlogP: 3.3998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446926  Sterimol/B1: 2.46869  Sterimol/B2: 3.02075  Sterimol/B3: 6.32008
  Sterimol/B4: 7.76617  Sterimol/L: 12.6706 
 
 Surface and Volume Properties
  Accessible surface: 523.888  Positive charged surface: 267.507  Negative charged surface: 256.382  Volume: 279.5
  Hydrophobic surface: 369.417  Hydrophilic surface: 154.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.