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NCID-ZINC05368456

MMsINC code: MMs02454807

Type: Neutral
Formula: C15H23N3O5S
SMILES:   S(=O)(CC(NC(=O)\C=C\C=1C(=O)NC(=O)NC=1C)CO)CCCC
InChI:   InChI=1/C15H23N3O5S/c1-3-4-7-24(23)9-11(8-19)17-13(20)6-5-12-10(2)16-15(22)18-14(12)21/h5-6,11,19H,3-4,7-9H2,1-2H3,(H,17,20)(H2,16,18,21,22)/b6-5+/t11-,24-/m0/s1

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Potential Energy
Epot(MMFF94)=27.1498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.431 g/mol  logS: -2.5095  SlogP: -0.3181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593447  Sterimol/B1: 2.28167  Sterimol/B2: 3.59772  Sterimol/B3: 4.07325
  Sterimol/B4: 8.95898  Sterimol/L: 17.9811 
 
 Surface and Volume Properties
  Accessible surface: 638.638  Positive charged surface: 427.35  Negative charged surface: 211.287  Volume: 323.75
  Hydrophobic surface: 359.588  Hydrophilic surface: 279.05
 
 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.