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VITASM-ZINC04711100

 MMsINC code: MMs03959688
Type: Neutral
Formula: C20H25N3O4S
SMILES:   s1cccc1CNC(=O)COCC(=O)N1CCN(CC1)c1ccccc1OC
InChI:   InChI=1/C20H25N3O4S/c1-26-18-7-3-2-6-17(18)22-8-10-23(11-9-22)20(25)15-27-14-19(24)21-13-16-5-4-12-28-16/h2-7,12H,8-11,13-15H2,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.503 g/mol  logS: -3.46787  SlogP: 2.0047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405331  Sterimol/B1: 2.26753  Sterimol/B2: 2.71  Sterimol/B3: 5.57988
  Sterimol/B4: 6.51843  Sterimol/L: 22.3692 
 
 Surface and Volume Properties
  Accessible surface: 720.824  Positive charged surface: 492.075  Negative charged surface: 228.749  Volume: 384
  Hydrophobic surface: 605.864  Hydrophilic surface: 114.96
 
 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: no related molecules available.