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COMGENEX-ZINC04562110

MMsINC code: MMs01146667

Type: Neutral
Formula: C19H18N4O3S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)c1ccc(OC)cc1)C)-c1ccccc1
InChI:   InChI=1/C19H18N4O3S/c1-12(20-17(25)13-8-10-15(26-2)11-9-13)16(24)21-19-23-22-18(27-19)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,20,25)(H,21,23,24)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=94.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.444 g/mol  logS: -6.5289  SlogP: 2.9707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132325  Sterimol/B1: 2.12169  Sterimol/B2: 2.3899  Sterimol/B3: 4.20133
  Sterimol/B4: 7.93668  Sterimol/L: 21.5516 
 
 Surface and Volume Properties
  Accessible surface: 665.676  Positive charged surface: 373.201  Negative charged surface: 292.475  Volume: 349.25
  Hydrophobic surface: 506.661  Hydrophilic surface: 159.015
 
 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.