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COMGENEX-ZINC04455618

 MMsINC code: MMs01139980
Type: Neutral
Formula: C19H25N5O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)NC1CCCCC1)C)-c1ccc(cc1)C
InChI:   InChI=1/C19H25N5O2S/c1-12-8-10-14(11-9-12)17-23-24-19(27-17)22-16(25)13(2)20-18(26)21-15-6-4-3-5-7-15/h8-11,13,15H,3-7H2,1-2H3,(H2,20,21,26)(H,22,24,25)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=38.2618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.508 g/mol  logS: -6.4969  SlogP: 3.47242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0128558  Sterimol/B1: 3.21454  Sterimol/B2: 3.34382  Sterimol/B3: 3.39267
  Sterimol/B4: 5.45035  Sterimol/L: 23.7082 
 
 Surface and Volume Properties
  Accessible surface: 693.572  Positive charged surface: 433.952  Negative charged surface: 259.621  Volume: 366.25
  Hydrophobic surface: 522.803  Hydrophilic surface: 170.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.