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ENAMINE-ZINC03287451

 MMsINC code: MMs01351273
Type: Neutral
Formula: C19H18N4O5S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1C(=O)N\N=C\c1c(O)c(ncc1CO)C
InChI:   InChI=1/C19H18N4O5S2/c1-12-18(25)15(13(11-24)9-20-12)10-21-22-19(26)14-5-2-3-6-16(14)23-30(27,28)17-7-4-8-29-17/h2-10,23-25H,11H2,1H3,(H,22,26)/b21-10+

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Potential Energy
Epot(MMFF94)=123.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.508 g/mol  logS: -3.62932  SlogP: 2.48052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972811  Sterimol/B1: 2.13289  Sterimol/B2: 2.8052  Sterimol/B3: 6.1679
  Sterimol/B4: 9.21634  Sterimol/L: 16.5542 
 
 Surface and Volume Properties
  Accessible surface: 682.944  Positive charged surface: 395.843  Negative charged surface: 287.101  Volume: 378.625
  Hydrophobic surface: 459.452  Hydrophilic surface: 223.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.