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ENAMINE-ZINC02655408

 MMsINC code: MMs01278480
Type: Ionized
Formula: C10H8Cl2N5O3S3-
SMILES:   Clc1cc(S(=O)([O-])=[NH])cc(Cl)c1NC(=O)CSc1sc(nn1)N
InChI:   InChI=1/C10H9Cl2N5O3S3/c11-5-1-4(23(14,19)20)2-6(12)8(5)15-7(18)3-21-10-17-16-9(13)22-10/h1-2H,3H2,(H5,13,14,15,16,18,19,20)/p-1

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Potential Energy
Epot(MMFF94)=37.5773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.31 g/mol  logS: -6.38312  SlogP: 2.1295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231688  Sterimol/B1: 2.54293  Sterimol/B2: 3.43256  Sterimol/B3: 3.78151
  Sterimol/B4: 6.14638  Sterimol/L: 18.8718 
 
 Surface and Volume Properties
  Accessible surface: 583.258  Positive charged surface: 194.295  Negative charged surface: 388.962  Volume: 296.625
  Hydrophobic surface: 282.802  Hydrophilic surface: 300.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs01278479
ENAMINE-ZINC02655408