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ENAMINE-ZINC03229828

 MMsINC code: MMs01318427
Type: Ionized
Formula: C21H18ClN4O3S2-
SMILES:   Clc1ccc(cc1)-c1nc(sc1)C=1C(=O)CN(CCc2ccc(S(=O)([O-])=[NH])cc
2)C=1N
InChI:   InChI=1/C21H19ClN4O3S2/c22-15-5-3-14(4-6-15)17-12-30-21(25-17)19-18(27)11-26(20(19)23)10-9-13-1-7-16(8-2-13)31(24,28)29/h1-8,12H,9-11H2,(H4,23,24,25,27,28,29)/p-1

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Potential Energy
Epot(MMFF94)=67.5329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.985 g/mol  logS: -5.97609  SlogP: 3.18977  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0168041  Sterimol/B1: 2.54594  Sterimol/B2: 3.80008  Sterimol/B3: 5.6023
  Sterimol/B4: 7.50892  Sterimol/L: 20.6184 
 
 Surface and Volume Properties
  Accessible surface: 723.007  Positive charged surface: 327.948  Negative charged surface: 395.06  Volume: 402.625
  Hydrophobic surface: 520.374  Hydrophilic surface: 202.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs01318426
ENAMINE-ZINC03229828