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NCID-ZINC01743871

 MMsINC code: MMs02360138
Type: Neutral
Formula: C14H21N3O4S2
SMILES:   S(CC(NC(=O)\C(=C/C=1C(=O)NC(=O)NC=1C)\C)CO)CSC
InChI:   InChI=1/C14H21N3O4S2/c1-8(4-11-9(2)15-14(21)17-13(11)20)12(19)16-10(5-18)6-23-7-22-3/h4,10,18H,5-7H2,1-3H3,(H,16,19)(H2,15,17,20,21)/b8-4-/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=38.1256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.471 g/mol  logS: -2.91086  SlogP: 0.5769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137447  Sterimol/B1: 2.17028  Sterimol/B2: 2.72024  Sterimol/B3: 5.54279
  Sterimol/B4: 7.67778  Sterimol/L: 15.4677 
 
 Surface and Volume Properties
  Accessible surface: 597.607  Positive charged surface: 377.516  Negative charged surface: 220.091  Volume: 322.125
  Hydrophobic surface: 335.697  Hydrophilic surface: 261.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.