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NCID-ZINC05352733

MMsINC code: MMs02454461

Type: Neutral
Formula: C14H21N3O5S
SMILES:   S(=O)(C(C)C)CC(NC(=O)\C=C\C=1C(=O)NC(=O)NC=1C)CO
InChI:   InChI=1/C14H21N3O5S/c1-8(2)23(22)7-10(6-18)16-12(19)5-4-11-9(3)15-14(21)17-13(11)20/h4-5,8,10,18H,6-7H2,1-3H3,(H,16,19)(H2,15,17,20,21)/b5-4+/t10-,23-/m0/s1

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Potential Energy
Epot(MMFF94)=33.4002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.404 g/mol  logS: -2.11972  SlogP: -0.7098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805657  Sterimol/B1: 2.4875  Sterimol/B2: 4.27739  Sterimol/B3: 5.3807
  Sterimol/B4: 5.57319  Sterimol/L: 16.2487 
 
 Surface and Volume Properties
  Accessible surface: 586.677  Positive charged surface: 384.945  Negative charged surface: 201.732  Volume: 304.875
  Hydrophobic surface: 309.182  Hydrophilic surface: 277.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.