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PUBCHEM-ZINC01459389

 MMsINC code: MMs02808375
Type: Neutral
Formula: C20H25ClN4S
SMILES:   Clc1ccc(NC(=S)N(CC2CCC=CC2)CCCn2ccnc2)cc1
InChI:   InChI=1/C20H25ClN4S/c21-18-7-9-19(10-8-18)23-20(26)25(15-17-5-2-1-3-6-17)13-4-12-24-14-11-22-16-24/h1-2,7-11,14,16-17H,3-6,12-13,15H2,(H,23,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.967 g/mol  logS: -5.01446  SlogP: 5.2483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104605  Sterimol/B1: 2.70738  Sterimol/B2: 4.86317  Sterimol/B3: 5.14322
  Sterimol/B4: 9.35703  Sterimol/L: 16.2915 
 
 Surface and Volume Properties
  Accessible surface: 660.96  Positive charged surface: 412.865  Negative charged surface: 248.095  Volume: 375.125
  Hydrophobic surface: 550.918  Hydrophilic surface: 110.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.