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ENAMINE-ZINC03521874

 MMsINC code: MMs01489532
Type: Neutral
Formula: C18H19N5O3S
SMILES:   S(C(C(=O)NC(=O)NCC)C)c1nnc(n1-c1ccccc1)-c1occc1
InChI:   InChI=1/C18H19N5O3S/c1-3-19-17(25)20-16(24)12(2)27-18-22-21-15(14-10-7-11-26-14)23(18)13-8-5-4-6-9-13/h4-12H,3H2,1-2H3,(H2,19,20,24,25)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=66.5198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.448 g/mol  logS: -6.63302  SlogP: 2.8536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036444  Sterimol/B1: 2.53046  Sterimol/B2: 4.75149  Sterimol/B3: 4.99151
  Sterimol/B4: 6.29731  Sterimol/L: 20.2113 
 
 Surface and Volume Properties
  Accessible surface: 660.26  Positive charged surface: 387.594  Negative charged surface: 272.665  Volume: 352.75
  Hydrophobic surface: 467.341  Hydrophilic surface: 192.919
 
 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.