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ENAMINE-ZINC06657467

 MMsINC code: MMs01694636
Type: Neutral
Formula: C19H19N5O2S
SMILES:   s1c2N=CN(CC(=O)NC(C(C)C)c3[nH]c4c(n3)cccc4)C(=O)c2cc1
InChI:   InChI=1/C19H19N5O2S/c1-11(2)16(17-21-13-5-3-4-6-14(13)22-17)23-15(25)9-24-10-20-18-12(19(24)26)7-8-27-18/h3-8,10-11,16H,9H2,1-2H3,(H,21,22)(H,23,25)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=65.3376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.46 g/mol  logS: -4.86949  SlogP: 3.349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361807  Sterimol/B1: 2.44255  Sterimol/B2: 3.46491  Sterimol/B3: 3.63677
  Sterimol/B4: 7.48719  Sterimol/L: 19.6684 
 
 Surface and Volume Properties
  Accessible surface: 628.773  Positive charged surface: 360.597  Negative charged surface: 268.176  Volume: 345.5
  Hydrophobic surface: 474.278  Hydrophilic surface: 154.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.