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ENAMINE-ZINC03442779

 MMsINC code: MMs01445238
Type: Neutral
Formula: C14H18ClN5O2S
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)NC(COC)C)n1N
InChI:   InChI=1/C14H18ClN5O2S/c1-9(7-22-2)17-12(21)8-23-14-19-18-13(20(14)16)10-3-5-11(15)6-4-10/h3-6,9H,7-8,16H2,1-2H3,(H,17,21)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=76.5515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.85 g/mol  logS: -5.64882  SlogP: 1.5555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182914  Sterimol/B1: 2.11561  Sterimol/B2: 2.76749  Sterimol/B3: 4.4468
  Sterimol/B4: 5.71176  Sterimol/L: 21.2118 
 
 Surface and Volume Properties
  Accessible surface: 622.779  Positive charged surface: 371.119  Negative charged surface: 251.66  Volume: 312.75
  Hydrophobic surface: 432.851  Hydrophilic surface: 189.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.