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ENAMINE-ZINC06111732

 MMsINC code: MMs01656819
Type: Neutral
Formula: C21H23N3O2S
SMILES:   s1c2CCCc2c2c1N=CN(CC(=O)NC(CCC)c1ccccc1)C2=O
InChI:   InChI=1/C21H23N3O2S/c1-2-7-16(14-8-4-3-5-9-14)23-18(25)12-24-13-22-20-19(21(24)26)15-10-6-11-17(15)27-20/h3-5,8-9,13,16H,2,6-7,10-12H2,1H3,(H,23,25)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=76.2315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -5.50501  SlogP: 4.10544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825322  Sterimol/B1: 2.18852  Sterimol/B2: 2.59606  Sterimol/B3: 5.18053
  Sterimol/B4: 8.79785  Sterimol/L: 17.6445 
 
 Surface and Volume Properties
  Accessible surface: 660.183  Positive charged surface: 423.857  Negative charged surface: 236.326  Volume: 365.125
  Hydrophobic surface: 549.866  Hydrophilic surface: 110.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.