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CHEMBRIDGE-ZINC04856487

 MMsINC code: MMs00803699
Type: Neutral
Formula: C15H19N3O4S2
SMILES:   s1cccc1C(=O)NC(=S)N1CCNC(=O)C1CC(OC(C)C)=O
InChI:   InChI=1/C15H19N3O4S2/c1-9(2)22-12(19)8-10-13(20)16-5-6-18(10)15(23)17-14(21)11-4-3-7-24-11/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,16,20)(H,17,21,23)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=89.4827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.466 g/mol  logS: -4.19804  SlogP: 0.9049  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.223782  Sterimol/B1: 3.39962  Sterimol/B2: 3.55975  Sterimol/B3: 6.11378
  Sterimol/B4: 8.08637  Sterimol/L: 14.0757 
 
 Surface and Volume Properties
  Accessible surface: 584.985  Positive charged surface: 334.901  Negative charged surface: 250.083  Volume: 321.75
  Hydrophobic surface: 385.557  Hydrophilic surface: 199.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.