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CHEMDIV-ZINC03627117

 MMsINC code: MMs00912034
Type: Ionized
Formula: C23H19ClN5O5S-
SMILES:   Clc1ccccc1Cn1c2c(nc1SCC(=O)Nc1ccccc1C(=O)[O-])N(C)C(=O)N(C)C
2=O
InChI:   InChI=1/C23H20ClN5O5S/c1-27-19-18(20(31)28(2)23(27)34)29(11-13-7-3-5-9-15(13)24)22(26-19)35-12-17(30)25-16-10-6-4-8-14(16)21(32)33/h3-10H,11-12H2,1-2H3,(H,25,30)(H,32,33)/p-1

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Potential Energy
Epot(MMFF94)=5.52065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.954 g/mol  logS: -7.03994  SlogP: 2.5873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658808  Sterimol/B1: 2.33332  Sterimol/B2: 2.38774  Sterimol/B3: 5.68781
  Sterimol/B4: 11.1177  Sterimol/L: 18.9997 
 
 Surface and Volume Properties
  Accessible surface: 758.179  Positive charged surface: 422.528  Negative charged surface: 335.652  Volume: 438.625
  Hydrophobic surface: 541.389  Hydrophilic surface: 216.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00912033
CHEMDIV-ZINC03627117