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IFLAB-ZINC04249148

 MMsINC code: MMs02029780
Type: Neutral
Formula: C20H17ClN4O2S
SMILES:   Clc1ccc(NC(=S)N2C(c3[nH]cnc3CC2C(O)=O)c2ccccc2)cc1
InChI:   InChI=1/C20H17ClN4O2S/c21-13-6-8-14(9-7-13)24-20(28)25-16(19(26)27)10-15-17(23-11-22-15)18(25)12-4-2-1-3-5-12/h1-9,11,16,18H,10H2,(H,22,23)(H,24,28)(H,26,27)/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.901 g/mol  logS: -6.13564  SlogP: 3.95627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.448273  Sterimol/B1: 2.95009  Sterimol/B2: 4.97005  Sterimol/B3: 6.55922
  Sterimol/B4: 8.53957  Sterimol/L: 14.57 
 
 Surface and Volume Properties
  Accessible surface: 599.202  Positive charged surface: 315.31  Negative charged surface: 283.891  Volume: 357.125
  Hydrophobic surface: 434.424  Hydrophilic surface: 164.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.