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ENAMINE-ZINC06110441

 MMsINC code: MMs01656373
Type: Neutral
Formula: C17H22N4O3S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)NC(=O)NCCC)C2=O)C
InChI:   InChI=1/C17H22N4O3S/c1-3-6-18-17(24)20-13(22)8-21-9-19-15-14(16(21)23)11-5-4-10(2)7-12(11)25-15/h9-10H,3-8H2,1-2H3,(H2,18,20,22,24)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=20.6825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.454 g/mol  logS: -4.48086  SlogP: 2.22424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331728  Sterimol/B1: 2.48448  Sterimol/B2: 3.21866  Sterimol/B3: 4.14569
  Sterimol/B4: 6.98434  Sterimol/L: 20.7622 
 
 Surface and Volume Properties
  Accessible surface: 629.596  Positive charged surface: 439.759  Negative charged surface: 189.837  Volume: 334.75
  Hydrophobic surface: 422.11  Hydrophilic surface: 207.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.