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ENAMINE-ZINC03217316

 MMsINC code: MMs01310981
Type: Neutral
Formula: C19H23N5O2S
SMILES:   s1c2c(nc1-n1nc(cc1NC(=O)CN1CC(OC(C1)C)C)C)cccc2
InChI:   InChI=1/C19H23N5O2S/c1-12-8-17(21-18(25)11-23-9-13(2)26-14(3)10-23)24(22-12)19-20-15-6-4-5-7-16(15)27-19/h4-8,13-14H,9-11H2,1-3H3,(H,21,25)/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=144.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.492 g/mol  logS: -4.49617  SlogP: 2.83812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230252  Sterimol/B1: 1.969  Sterimol/B2: 2.64717  Sterimol/B3: 3.73091
  Sterimol/B4: 10.6852  Sterimol/L: 18.8349 
 
 Surface and Volume Properties
  Accessible surface: 661.988  Positive charged surface: 423.016  Negative charged surface: 238.972  Volume: 359.375
  Hydrophobic surface: 543.854  Hydrophilic surface: 118.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.