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AURORAFEINCHEMIE-ZINC05307990

 MMsINC code: MMs00473672
Type: Neutral
Formula: C18H21N3O3S
SMILES:   s1ccnc1NC(=O)C1N(Cc2c(C1)cccc2)C(OC(C)(C)C)=O
InChI:   InChI=1/C18H21N3O3S/c1-18(2,3)24-17(23)21-11-13-7-5-4-6-12(13)10-14(21)15(22)20-16-19-8-9-25-16/h4-9,14H,10-11H2,1-3H3,(H,19,20,22)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=98.1225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.45 g/mol  logS: -4.13514  SlogP: 3.70997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110336  Sterimol/B1: 2.15781  Sterimol/B2: 3.92393  Sterimol/B3: 5.25084
  Sterimol/B4: 8.15047  Sterimol/L: 15.5574 
 
 Surface and Volume Properties
  Accessible surface: 604.814  Positive charged surface: 385.694  Negative charged surface: 219.12  Volume: 332.25
  Hydrophobic surface: 483.546  Hydrophilic surface: 121.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.