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COMGENEX-ZINC04763937

 MMsINC code: MMs01158898
Type: Neutral
Formula: C18H22N4O3S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)C1CCCC1)C)-c1cc(OC)ccc1
InChI:   InChI=1/C18H22N4O3S/c1-11(19-16(24)12-6-3-4-7-12)15(23)20-18-22-21-17(26-18)13-8-5-9-14(10-13)25-2/h5,8-12H,3-4,6-7H2,1-2H3,(H,19,24)(H,20,22,23)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=78.5412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.465 g/mol  logS: -6.1003  SlogP: 2.8471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154408  Sterimol/B1: 2.22892  Sterimol/B2: 2.51037  Sterimol/B3: 4.10414
  Sterimol/B4: 7.58813  Sterimol/L: 21.171 
 
 Surface and Volume Properties
  Accessible surface: 663.491  Positive charged surface: 430.337  Negative charged surface: 233.154  Volume: 348.625
  Hydrophobic surface: 509.206  Hydrophilic surface: 154.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.