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COMGENEX-ZINC04211642

 MMsINC code: MMs01130698
Type: Neutral
Formula: C23H30N4O2S
SMILES:   S(CC(=O)N(CC=C)CC=C)c1nnc(n1C1CCCCC1)-c1ccc(OC)cc1
InChI:   InChI=1/C23H30N4O2S/c1-4-15-26(16-5-2)21(28)17-30-23-25-24-22(18-11-13-20(29-3)14-12-18)27(23)19-9-7-6-8-10-19/h4-5,11-14,19H,1-2,6-10,15-17H2,3H3

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Potential Energy
Epot(MMFF94)=83.7704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.585 g/mol  logS: -6.76675  SlogP: 4.8471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498783  Sterimol/B1: 2.78504  Sterimol/B2: 3.85093  Sterimol/B3: 4.35737
  Sterimol/B4: 9.58408  Sterimol/L: 21.0104 
 
 Surface and Volume Properties
  Accessible surface: 742.887  Positive charged surface: 483.391  Negative charged surface: 259.496  Volume: 425.25
  Hydrophobic surface: 544.58  Hydrophilic surface: 198.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01130699
COMGENEX-ZINC04211642