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NCID-ZINC05351476

 MMsINC code: MMs02453998
Type: Neutral
Formula: C12H17N3O5S
SMILES:   S(=O)(CC(NC(=O)\C=C\C=1C(=O)NC(=O)NC=1C)CO)C
InChI:   InChI=1/C12H17N3O5S/c1-7-9(11(18)15-12(19)13-7)3-4-10(17)14-8(5-16)6-21(2)20/h3-4,8,16H,5-6H2,1-2H3,(H,14,17)(H2,13,15,18,19)/b4-3+/t8-,21-/m1/s1

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Potential Energy
Epot(MMFF94)=30.2193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.35 g/mol  logS: -1.4653  SlogP: -1.4884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876853  Sterimol/B1: 2.81368  Sterimol/B2: 2.84728  Sterimol/B3: 5.53604
  Sterimol/B4: 6.29559  Sterimol/L: 15.8151 
 
 Surface and Volume Properties
  Accessible surface: 548.331  Positive charged surface: 342.904  Negative charged surface: 205.427  Volume: 270.625
  Hydrophobic surface: 289.789  Hydrophilic surface: 258.542
 
 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.