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ENAMINE-ZINC03284568

 MMsINC code: MMs01349848
Type: Neutral
Formula: C17H20N2OS
SMILES:   s1c2cc(ccc2nc1)C(=O)NC(C)C1C2CC(C1)CC2
InChI:   InChI=1/C17H20N2OS/c1-10(14-7-11-2-3-12(14)6-11)19-17(20)13-4-5-15-16(8-13)21-9-18-15/h4-5,8-12,14H,2-3,6-7H2,1H3,(H,19,20)/t10-,11-,12+,14-/m1/s1

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Potential Energy
Epot(MMFF94)=69.0019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.426 g/mol  logS: -5.13088  SlogP: 3.8508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799423  Sterimol/B1: 2.14642  Sterimol/B2: 2.53717  Sterimol/B3: 4.7945
  Sterimol/B4: 6.99809  Sterimol/L: 16.3518 
 
 Surface and Volume Properties
  Accessible surface: 534.174  Positive charged surface: 335.599  Negative charged surface: 198.575  Volume: 292.125
  Hydrophobic surface: 426.573  Hydrophilic surface: 107.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.