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PUBCHEM-ZINC06154357

 MMsINC code: MMs03566669
Type: Neutral
Formula: C19H29N3O6S
SMILES:   s1cc(nc1NC(=O)C(C)C)/C(=N/OC(C(OC(C)(C)C)=O)(C)C)/C(OCC)=O
InChI:   InChI=1/C19H29N3O6S/c1-9-26-15(24)13(12-10-29-17(20-12)21-14(23)11(2)3)22-28-19(7,8)16(25)27-18(4,5)6/h10-11H,9H2,1-8H3,(H,20,21,23)/b22-13+

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Potential Energy
Epot(MMFF94)=122.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.522 g/mol  logS: -4.93422  SlogP: 3.1417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042202  Sterimol/B1: 2.42686  Sterimol/B2: 3.56234  Sterimol/B3: 3.844
  Sterimol/B4: 12.4229  Sterimol/L: 18.671 
 
 Surface and Volume Properties
  Accessible surface: 748.022  Positive charged surface: 502.968  Negative charged surface: 245.054  Volume: 401.5
  Hydrophobic surface: 496.546  Hydrophilic surface: 251.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.