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COMGENEX-ZINC06838003

 MMsINC code: MMs01216140
Type: Neutral
Formula: C20H24N4O2S2
SMILES:   s1cc(nc1CSc1oc2c(n1)cc(cc2)C)C(=O)NCCN1CCCCC1
InChI:   InChI=1/C20H24N4O2S2/c1-14-5-6-17-15(11-14)23-20(26-17)28-13-18-22-16(12-27-18)19(25)21-7-10-24-8-3-2-4-9-24/h5-6,11-12H,2-4,7-10,13H2,1H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=46.5845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.57 g/mol  logS: -5.53239  SlogP: 4.36712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286334  Sterimol/B1: 2.5453  Sterimol/B2: 3.14797  Sterimol/B3: 4.55807
  Sterimol/B4: 9.34525  Sterimol/L: 22.3492 
 
 Surface and Volume Properties
  Accessible surface: 734.397  Positive charged surface: 470.847  Negative charged surface: 263.55  Volume: 385.125
  Hydrophobic surface: 589.247  Hydrophilic surface: 145.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs01216141
COMGENEX-ZINC06838003