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COMGENEX-ZINC04527847

 MMsINC code: MMs01145620
Type: Neutral
Formula: C19H26N4O3S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)CCC)C(CC)C)-c1ccc(OC)cc1
InChI:   InChI=1/C19H26N4O3S/c1-5-7-15(24)20-16(12(3)6-2)17(25)21-19-23-22-18(27-19)13-8-10-14(26-4)11-9-13/h8-12,16H,5-7H2,1-4H3,(H,20,24)(H,21,23,25)/t12-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=84.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.508 g/mol  logS: -6.40411  SlogP: 3.4832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329171  Sterimol/B1: 2.49117  Sterimol/B2: 3.07328  Sterimol/B3: 3.90052
  Sterimol/B4: 8.43893  Sterimol/L: 22.9293 
 
 Surface and Volume Properties
  Accessible surface: 689.614  Positive charged surface: 446.379  Negative charged surface: 243.235  Volume: 377.75
  Hydrophobic surface: 500.079  Hydrophilic surface: 189.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.