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IFLAB-ZINC05267798

 MMsINC code: MMs02088669
Type: Neutral
Formula: C21H27N3O3S
SMILES:   S(CC(=O)NC1CCCCC1)C1=NC(=O)N(C2=C1CCCC2)Cc1occc1
InChI:   InChI=1/C21H27N3O3S/c25-19(22-15-7-2-1-3-8-15)14-28-20-17-10-4-5-11-18(17)24(21(26)23-20)13-16-9-6-12-27-16/h6,9,12,15H,1-5,7-8,10-11,13-14H2,(H,22,25)

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Potential Energy
Epot(MMFF94)=37.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -5.70969  SlogP: 4.8903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401518  Sterimol/B1: 2.44179  Sterimol/B2: 2.6675  Sterimol/B3: 4.8756
  Sterimol/B4: 9.19366  Sterimol/L: 19.4076 
 
 Surface and Volume Properties
  Accessible surface: 682.927  Positive charged surface: 462.315  Negative charged surface: 220.612  Volume: 380.375
  Hydrophobic surface: 552.912  Hydrophilic surface: 130.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.