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COMGENEX-ZINC04920181

 MMsINC code: MMs01168902
Type: Neutral
Formula: C20H28ClN5OS
SMILES:   Clc1nc(SCC(=O)NC(C)C)nc(N(Cc2ccccc2)CCN(C)C)c1
InChI:   InChI=1/C20H28ClN5OS/c1-15(2)22-19(27)14-28-20-23-17(21)12-18(24-20)26(11-10-25(3)4)13-16-8-6-5-7-9-16/h5-9,12,15H,10-11,13-14H2,1-4H3,(H,22,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.997 g/mol  logS: -5.68788  SlogP: 3.5813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052425  Sterimol/B1: 2.27886  Sterimol/B2: 4.61315  Sterimol/B3: 6.25814
  Sterimol/B4: 8.34392  Sterimol/L: 19.2981 
 
 Surface and Volume Properties
  Accessible surface: 741.277  Positive charged surface: 480.629  Negative charged surface: 260.648  Volume: 410.5
  Hydrophobic surface: 580.289  Hydrophilic surface: 160.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01168903
COMGENEX-ZINC04920181