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VITASM-ZINC04742072

 MMsINC code: MMs03964135
Type: Neutral
Formula: C19H25N3O3S2
SMILES:   S(CC(=O)NC(Cc1ccccc1)C(OC)=O)c1[nH]c(CCSC)c(n1)C
InChI:   InChI=1/C19H25N3O3S2/c1-13-15(9-10-26-3)22-19(20-13)27-12-17(23)21-16(18(24)25-2)11-14-7-5-4-6-8-14/h4-8,16H,9-12H2,1-3H3,(H,20,22)(H,21,23)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=71.9193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.559 g/mol  logS: -5.51557  SlogP: 2.61616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540381  Sterimol/B1: 2.11732  Sterimol/B2: 5.36967  Sterimol/B3: 5.93646
  Sterimol/B4: 7.31048  Sterimol/L: 20.4342 
 
 Surface and Volume Properties
  Accessible surface: 737.175  Positive charged surface: 468.16  Negative charged surface: 269.015  Volume: 385.125
  Hydrophobic surface: 558.109  Hydrophilic surface: 179.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.