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CHEMDIV-ZINC02959351

 MMsINC code: MMs00898495
Type: Neutral
Formula: C20H21ClN6O3S2
SMILES:   Clc1ccc(cc1NC=1SC2C(N=1)CS(=O)(=O)C2)C(=O)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C20H21ClN6O3S2/c21-14-3-2-13(10-15(14)24-20-25-16-11-32(29,30)12-17(16)31-20)18(28)26-6-8-27(9-7-26)19-22-4-1-5-23-19/h1-5,10,16-17H,6-9,11-12H2,(H,24,25)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.012 g/mol  logS: -5.28805  SlogP: 1.7727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103379  Sterimol/B1: 2.56885  Sterimol/B2: 3.4059  Sterimol/B3: 5.74097
  Sterimol/B4: 9.67368  Sterimol/L: 16.6899 
 
 Surface and Volume Properties
  Accessible surface: 716.897  Positive charged surface: 437.416  Negative charged surface: 279.482  Volume: 407
  Hydrophobic surface: 515.327  Hydrophilic surface: 201.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.