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PUBCHEM-ZINC06088045

 MMsINC code: MMs03533988
Type: Neutral
Formula: C19H25ClN4S
SMILES:   Clc1cc2[nH]c(nc2cc1)C1CCCN(C1)C(=S)NC1CCCCC1
InChI:   InChI=1/C19H25ClN4S/c20-14-8-9-16-17(11-14)23-18(22-16)13-5-4-10-24(12-13)19(25)21-15-6-2-1-3-7-15/h8-9,11,13,15H,1-7,10,12H2,(H,21,25)(H,22,23)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.956 g/mol  logS: -5.66518  SlogP: 4.6029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615937  Sterimol/B1: 2.68136  Sterimol/B2: 3.33083  Sterimol/B3: 4.44521
  Sterimol/B4: 6.55215  Sterimol/L: 19.7429 
 
 Surface and Volume Properties
  Accessible surface: 638.106  Positive charged surface: 392.434  Negative charged surface: 245.672  Volume: 357
  Hydrophobic surface: 543.521  Hydrophilic surface: 94.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.