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PUBCHEM-ZINC06220838

 MMsINC code: MMs03617861
Type: Neutral
Formula: C17H18ClN3O4S
SMILES:   Clc1ccc(cc1)CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2)CC1
InChI:   InChI=1/C17H18ClN3O4S/c18-15-6-4-14(5-7-15)13-19-8-10-20(11-9-19)26(24,25)17-3-1-2-16(12-17)21(22)23/h1-7,12H,8-11,13H2

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Potential Energy
Epot(MMFF94)=87.8436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.867 g/mol  logS: -4.63759  SlogP: 3.0211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952789  Sterimol/B1: 2.90914  Sterimol/B2: 3.93279  Sterimol/B3: 5.59786
  Sterimol/B4: 6.10174  Sterimol/L: 16.5153 
 
 Surface and Volume Properties
  Accessible surface: 608.008  Positive charged surface: 294.867  Negative charged surface: 313.141  Volume: 335.125
  Hydrophobic surface: 464.711  Hydrophilic surface: 143.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03617862
PUBCHEM-ZINC06220838