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OTAVA-ZINC01913429

 MMsINC code: MMs02566243
Type: Neutral
Formula: C15H16ClN3O4S
SMILES:   Clc1ccc(SCC(=O)NC=2N(CCOC)C(=O)NC(=O)C=2)cc1
InChI:   InChI=1/C15H16ClN3O4S/c1-23-7-6-19-12(8-13(20)18-15(19)22)17-14(21)9-24-11-4-2-10(16)3-5-11/h2-5,8H,6-7,9H2,1H3,(H,17,21)(H,18,20,22)

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Potential Energy
Epot(MMFF94)=46.2215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.829 g/mol  logS: -4.52706  SlogP: 1.5879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055226  Sterimol/B1: 2.37706  Sterimol/B2: 2.95201  Sterimol/B3: 4.11358
  Sterimol/B4: 8.66722  Sterimol/L: 17.2558 
 
 Surface and Volume Properties
  Accessible surface: 608.846  Positive charged surface: 342.343  Negative charged surface: 266.503  Volume: 316.5
  Hydrophobic surface: 415.837  Hydrophilic surface: 193.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.