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ENAMINE-ZINC06839375

 MMsINC code: MMs01702161
Type: Neutral
Formula: C19H26N4O2S
SMILES:   S(CC(=O)NC1CCCC(C)C1C)C1=NNC(=O)N1Cc1ccccc1
InChI:   InChI=1/C19H26N4O2S/c1-13-7-6-10-16(14(13)2)20-17(24)12-26-19-22-21-18(25)23(19)11-15-8-4-3-5-9-15/h3-5,8-9,13-14,16H,6-7,10-12H2,1-2H3,(H,20,24)(H,21,25)/t13-,14+,16-/m0/s1

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Potential Energy
Epot(MMFF94)=51.9681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.509 g/mol  logS: -5.41762  SlogP: 3.4233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746493  Sterimol/B1: 2.33449  Sterimol/B2: 4.89825  Sterimol/B3: 4.98612
  Sterimol/B4: 5.87981  Sterimol/L: 18.0098 
 
 Surface and Volume Properties
  Accessible surface: 642.301  Positive charged surface: 417.312  Negative charged surface: 224.989  Volume: 359.75
  Hydrophobic surface: 444.355  Hydrophilic surface: 197.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.