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ENAMINE-ZINC06882346

 MMsINC code: MMs01710987
Type: Neutral
Formula: C19H19N3O4S
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)CN1c2c(OCC1=O)cccc2
InChI:   InChI=1/C19H19N3O4S/c20-18(25)17-11-5-1-4-8-14(11)27-19(17)21-15(23)9-22-12-6-2-3-7-13(12)26-10-16(22)24/h2-3,6-7H,1,4-5,8-10H2,(H2,20,25)(H,21,23)

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Potential Energy
Epot(MMFF94)=102.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.444 g/mol  logS: -4.98257  SlogP: 2.08984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113669  Sterimol/B1: 2.5508  Sterimol/B2: 4.00178  Sterimol/B3: 6.13767
  Sterimol/B4: 7.41355  Sterimol/L: 16.2172 
 
 Surface and Volume Properties
  Accessible surface: 619.811  Positive charged surface: 400.573  Negative charged surface: 219.239  Volume: 338.5
  Hydrophobic surface: 445.791  Hydrophilic surface: 174.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.