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COMGENEX-ZINC04977431

 MMsINC code: MMs01172128
Type: Neutral
Formula: C15H23N3O3S
SMILES:   s1ccnc1NC(=O)CN(CC1OCCC1)C(=O)CC(C)C
InChI:   InChI=1/C15H23N3O3S/c1-11(2)8-14(20)18(9-12-4-3-6-21-12)10-13(19)17-15-16-5-7-22-15/h5,7,11-12H,3-4,6,8-10H2,1-2H3,(H,16,17,19)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.433 g/mol  logS: -3.05951  SlogP: 2.1353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110075  Sterimol/B1: 2.07473  Sterimol/B2: 3.40643  Sterimol/B3: 4.81503
  Sterimol/B4: 8.443  Sterimol/L: 15.8791 
 
 Surface and Volume Properties
  Accessible surface: 586.337  Positive charged surface: 424.344  Negative charged surface: 161.993  Volume: 311.25
  Hydrophobic surface: 463.286  Hydrophilic surface: 123.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.