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ENAMINE-ZINC03380683

 MMsINC code: MMs01406697
Type: Neutral
Formula: C14H17N3O5S
SMILES:   S1(=O)(=O)N=C(NC(C(OCC(=O)NCC)=O)C)c2c1cccc2
InChI:   InChI=1/C14H17N3O5S/c1-3-15-12(18)8-22-14(19)9(2)16-13-10-6-4-5-7-11(10)23(20,21)17-13/h4-7,9H,3,8H2,1-2H3,(H,15,18)(H,16,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=48.5308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.372 g/mol  logS: -3.26239  SlogP: -0.2071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293793  Sterimol/B1: 3.72047  Sterimol/B2: 4.03667  Sterimol/B3: 4.2719
  Sterimol/B4: 5.40995  Sterimol/L: 19.5354 
 
 Surface and Volume Properties
  Accessible surface: 593.509  Positive charged surface: 342.681  Negative charged surface: 250.827  Volume: 291.125
  Hydrophobic surface: 361.685  Hydrophilic surface: 231.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.