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IFLAB-ZINC05267735

 MMsINC code: MMs02088653
Type: Neutral
Formula: C19H23N3O4S
SMILES:   S(CC(=O)NCC1OCCC1)C1=NC(=O)N(C2=C1CCC2)Cc1occc1
InChI:   InChI=1/C19H23N3O4S/c23-17(20-10-13-4-2-8-25-13)12-27-18-15-6-1-7-16(15)22(19(24)21-18)11-14-5-3-9-26-14/h3,5,9,13H,1-2,4,6-8,10-12H2,(H,20,23)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=49.1315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.476 g/mol  logS: -4.41835  SlogP: 3.3465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341031  Sterimol/B1: 2.46321  Sterimol/B2: 2.76658  Sterimol/B3: 4.83122
  Sterimol/B4: 8.86848  Sterimol/L: 19.2394 
 
 Surface and Volume Properties
  Accessible surface: 676.567  Positive charged surface: 455.55  Negative charged surface: 221.018  Volume: 358.875
  Hydrophobic surface: 524.013  Hydrophilic surface: 152.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.