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CHEMBRIDGE-ZINC00609772

 MMsINC code: MMs00633191
Type: Neutral
Formula: C14H17ClN4S
SMILES:   Clc1cn(nc1)CCNC(=S)NCCc1ccccc1
InChI:   InChI=1/C14H17ClN4S/c15-13-10-18-19(11-13)9-8-17-14(20)16-7-6-12-4-2-1-3-5-12/h1-5,10-11H,6-9H2,(H2,16,17,20)

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Potential Energy
Epot(MMFF94)=38.0711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.837 g/mol  logS: -3.50902  SlogP: 2.50967  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0384614  Sterimol/B1: 2.91925  Sterimol/B2: 3.27366  Sterimol/B3: 3.9269
  Sterimol/B4: 4.05479  Sterimol/L: 20.1777 
 
 Surface and Volume Properties
  Accessible surface: 585.789  Positive charged surface: 331.044  Negative charged surface: 254.744  Volume: 292.375
  Hydrophobic surface: 456.095  Hydrophilic surface: 129.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.