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AURORAFEINCHEMIE-ZINC05830329

 MMsINC code: MMs00476492
Type: Neutral
Formula: C18H17N3O3S
SMILES:   s1c2c(nc1NC(=O)C(N1C(=O)C3C(CC=CC3)C1=O)C)cccc2
InChI:   InChI=1/C18H17N3O3S/c1-10(21-16(23)11-6-2-3-7-12(11)17(21)24)15(22)20-18-19-13-8-4-5-9-14(13)25-18/h2-5,8-12H,6-7H2,1H3,(H,19,20,22)/t10-,11+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=50.7721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.418 g/mol  logS: -3.73522  SlogP: 2.5745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450947  Sterimol/B1: 2.11498  Sterimol/B2: 2.5065  Sterimol/B3: 4.8352
  Sterimol/B4: 7.35114  Sterimol/L: 18.2455 
 
 Surface and Volume Properties
  Accessible surface: 583.702  Positive charged surface: 337.117  Negative charged surface: 246.584  Volume: 318.5
  Hydrophobic surface: 409.193  Hydrophilic surface: 174.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.