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PUBCHEM-ZINC04673735

 MMsINC code: MMs03152018
Type: Ionized
Formula: C28H22ClN4O4S-
SMILES:   Clc1ccc(cc1)C1N(NC(=C1)c1ccc(cc1)C)C(SC1CC(=O)N(C1=O)c1ccc(c
c1)C(=O)[O-])=N
InChI:   InChI=1/C28H23ClN4O4S/c1-16-2-4-17(5-3-16)22-14-23(18-6-10-20(29)11-7-18)33(31-22)28(30)38-24-15-25(34)32(26(24)35)21-12-8-19(9-13-21)27(36)37/h2-14,23-24,30-31H,15H2,1H3,(H,36,37)/p-1/b30-28-/t23-,24-/m0/s1

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Potential Energy
Epot(MMFF94)=98.7348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.027 g/mol  logS: -8.60559  SlogP: 4.00989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662266  Sterimol/B1: 2.30483  Sterimol/B2: 4.12943  Sterimol/B3: 4.46455
  Sterimol/B4: 12.3088  Sterimol/L: 22.4649 
 
 Surface and Volume Properties
  Accessible surface: 831.553  Positive charged surface: 397.479  Negative charged surface: 434.073  Volume: 485.875
  Hydrophobic surface: 614.124  Hydrophilic surface: 217.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs03152017
PUBCHEM-ZINC04673735