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COMGENEX-ZINC00751468

 MMsINC code: MMs01127756
Type: Ionized
Formula: C18H18ClN4O3S-
SMILES:   Clc1nc(SCC(=O)[O-])nc(N2CC(N(CC2)C(=O)c2ccccc2)C)c1
InChI:   InChI=1/C18H19ClN4O3S/c1-12-10-22(7-8-23(12)17(26)13-5-3-2-4-6-13)15-9-14(19)20-18(21-15)27-11-16(24)25/h2-6,9,12H,7-8,10-11H2,1H3,(H,24,25)/p-1/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.886 g/mol  logS: -5.76192  SlogP: 1.3229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437673  Sterimol/B1: 2.03776  Sterimol/B2: 3.46294  Sterimol/B3: 3.5747
  Sterimol/B4: 9.50171  Sterimol/L: 19.177 
 
 Surface and Volume Properties
  Accessible surface: 647.629  Positive charged surface: 325.472  Negative charged surface: 322.157  Volume: 357.625
  Hydrophobic surface: 435.767  Hydrophilic surface: 211.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01127755
COMGENEX-ZINC00751468