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AURORAFEINCHEMIE-ZINC04811759

 MMsINC code: MMs00471136
Type: Neutral
Formula: C16H22ClN3S
SMILES:   Clc1ccc(N2NC3(NC2=S)CC(CC(C3)C)(C)C)cc1
InChI:   InChI=1/C16H22ClN3S/c1-11-8-15(2,3)10-16(9-11)18-14(21)20(19-16)13-6-4-12(17)5-7-13/h4-7,11,19H,8-10H2,1-3H3,(H,18,21)/t11-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.892 g/mol  logS: -6.19202  SlogP: 4.0816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180474  Sterimol/B1: 2.11089  Sterimol/B2: 2.40345  Sterimol/B3: 6.83708
  Sterimol/B4: 7.0127  Sterimol/L: 15.1386 
 
 Surface and Volume Properties
  Accessible surface: 544.944  Positive charged surface: 297.087  Negative charged surface: 247.857  Volume: 309.875
  Hydrophobic surface: 404.916  Hydrophilic surface: 140.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.