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COMGENEX-ZINC04379582

 MMsINC code: MMs01135174
Type: Neutral
Formula: C17H23N5O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)N(C)C)C(C)C)-c1cc(ccc1)C
InChI:   InChI=1/C17H23N5O2S/c1-10(2)13(18-17(24)22(4)5)14(23)19-16-21-20-15(25-16)12-8-6-7-11(3)9-12/h6-10,13H,1-5H3,(H,18,24)(H,19,21,23)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=60.3007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.47 g/mol  logS: -5.32331  SlogP: 2.74782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363362  Sterimol/B1: 2.50141  Sterimol/B2: 3.23747  Sterimol/B3: 4.55994
  Sterimol/B4: 6.96753  Sterimol/L: 19.3875 
 
 Surface and Volume Properties
  Accessible surface: 633.224  Positive charged surface: 412.952  Negative charged surface: 220.272  Volume: 343.25
  Hydrophobic surface: 493.071  Hydrophilic surface: 140.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.