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ENAMINE-ZINC03545315

 MMsINC code: MMs01500501
Type: Neutral
Formula: C14H16ClN5O2S
SMILES:   Clc1ccccc1NC(=O)CN(C(=O)CSc1nncn1C)C
InChI:   InChI=1/C14H16ClN5O2S/c1-19(13(22)8-23-14-18-16-9-20(14)2)7-12(21)17-11-6-4-3-5-10(11)15/h3-6,9H,7-8H2,1-2H3,(H,17,21)

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Potential Energy
Epot(MMFF94)=78.3582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.834 g/mol  logS: -4.29783  SlogP: 2.0169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751521  Sterimol/B1: 2.43766  Sterimol/B2: 3.8399  Sterimol/B3: 5.15679
  Sterimol/B4: 7.22767  Sterimol/L: 17.637 
 
 Surface and Volume Properties
  Accessible surface: 596.062  Positive charged surface: 366.225  Negative charged surface: 229.837  Volume: 308.75
  Hydrophobic surface: 454.78  Hydrophilic surface: 141.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.