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COMGENEX-ZINC04913343

 MMsINC code: MMs01167648
Type: Neutral
Formula: C17H23N5O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)NCC)C(C)C)-c1ccc(cc1)C
InChI:   InChI=1/C17H23N5O2S/c1-5-18-16(24)19-13(10(2)3)14(23)20-17-22-21-15(25-17)12-8-6-11(4)7-9-12/h6-10,13H,5H2,1-4H3,(H2,18,19,24)(H,20,22,23)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=44.6775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.47 g/mol  logS: -5.75651  SlogP: 2.79572  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0301106  Sterimol/B1: 2.4219  Sterimol/B2: 3.19347  Sterimol/B3: 3.95066
  Sterimol/B4: 7.60216  Sterimol/L: 21.395 
 
 Surface and Volume Properties
  Accessible surface: 653.112  Positive charged surface: 405.183  Negative charged surface: 247.928  Volume: 343.5
  Hydrophobic surface: 458.611  Hydrophilic surface: 194.501
 
 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.