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ENAMINE-ZINC03551248

 MMsINC code: MMs01503624
Type: Neutral
Formula: C18H19N5O3S
SMILES:   S(CC(=O)NC(=O)NCc1occc1)c1[nH]nc(n1)-c1ccc(cc1)CC
InChI:   InChI=1/C18H19N5O3S/c1-2-12-5-7-13(8-6-12)16-21-18(23-22-16)27-11-15(24)20-17(25)19-10-14-4-3-9-26-14/h3-9H,2,10-11H2,1H3,(H,21,22,23)(H2,19,20,24,25)

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Potential Energy
Epot(MMFF94)=39.9553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.448 g/mol  logS: -7.20189  SlogP: 3.01157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157251  Sterimol/B1: 2.35928  Sterimol/B2: 2.56942  Sterimol/B3: 4.05313
  Sterimol/B4: 9.46523  Sterimol/L: 19.6865 
 
 Surface and Volume Properties
  Accessible surface: 697.193  Positive charged surface: 406.33  Negative charged surface: 290.864  Volume: 351.25
  Hydrophobic surface: 429.577  Hydrophilic surface: 267.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.