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CHEMBRIDGE-ZINC02872825

 MMsINC code: MMs00730743
Type: Neutral
Formula: C16H18ClN3O4S
SMILES:   Clc1c2c(sc1C(=O)NCCCN1CCOCC1)cc([N+](=O)[O-])cc2
InChI:   InChI=1/C16H18ClN3O4S/c17-14-12-3-2-11(20(22)23)10-13(12)25-15(14)16(21)18-4-1-5-19-6-8-24-9-7-19/h2-3,10H,1,4-9H2,(H,18,21)

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Potential Energy
Epot(MMFF94)=73.7565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.856 g/mol  logS: -5.10002  SlogP: 2.915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165613  Sterimol/B1: 3.17933  Sterimol/B2: 3.18611  Sterimol/B3: 5.07739
  Sterimol/B4: 5.31567  Sterimol/L: 20.5317 
 
 Surface and Volume Properties
  Accessible surface: 622.532  Positive charged surface: 357.827  Negative charged surface: 259.17  Volume: 324.5
  Hydrophobic surface: 486.192  Hydrophilic surface: 136.34
 
 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


MMs00730744
CHEMBRIDGE-ZINC02872825