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KEYORGANICS-ZINC04001980

 MMsINC code: MMs02114675
Type: Neutral
Formula: C16H19ClN2S
SMILES:   Clc1ccc(cc1)\C=C\C=1N=C(SCC)NC(C=1)(C)C
InChI:   InChI=1/C16H19ClN2S/c1-4-20-15-18-14(11-16(2,3)19-15)10-7-12-5-8-13(17)9-6-12/h5-11H,4H2,1-3H3,(H,18,19)/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.861 g/mol  logS: -5.61557  SlogP: 4.728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472627  Sterimol/B1: 2.02606  Sterimol/B2: 3.34417  Sterimol/B3: 3.40368
  Sterimol/B4: 9.96442  Sterimol/L: 15.8257 
 
 Surface and Volume Properties
  Accessible surface: 568.745  Positive charged surface: 307.572  Negative charged surface: 261.173  Volume: 301
  Hydrophobic surface: 444.648  Hydrophilic surface: 124.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.