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IBS-ZINC01085100

 MMsINC code: MMs01760814
Type: Neutral
Formula: C15H16N2O5S2
SMILES:   S(=O)(=O)(N)c1ccc(cc1)-c1oc(cc1)\C=N\C1CCS(=O)(=O)C1
InChI:   InChI=1/C15H16N2O5S2/c16-24(20,21)14-4-1-11(2-5-14)15-6-3-13(22-15)9-17-12-7-8-23(18,19)10-12/h1-6,9,12H,7-8,10H2,(H2,16,20,21)/b17-9+/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=34.4746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.434 g/mol  logS: -4.3209  SlogP: 1.2  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375954  Sterimol/B1: 3.22289  Sterimol/B2: 3.93155  Sterimol/B3: 4.26617
  Sterimol/B4: 6.14311  Sterimol/L: 18.2728 
 
 Surface and Volume Properties
  Accessible surface: 603.774  Positive charged surface: 322.151  Negative charged surface: 281.623  Volume: 303.5
  Hydrophobic surface: 373.155  Hydrophilic surface: 230.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01760815
IBS-ZINC01085100