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OTAVA-ZINC05486791

 MMsINC code: MMs02598802
Type: Neutral
Formula: C21H25N3O2S
SMILES:   s1c2N=CN(CC(=O)NCCCC)C(=O)c2c(-c2cc(C)c(cc2)C)c1C
InChI:   InChI=1/C21H25N3O2S/c1-5-6-9-22-17(25)11-24-12-23-20-19(21(24)26)18(15(4)27-20)16-8-7-13(2)14(3)10-16/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=61.2987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -6.85113  SlogP: 4.37226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566592  Sterimol/B1: 3.72365  Sterimol/B2: 4.04822  Sterimol/B3: 4.25057
  Sterimol/B4: 8.12745  Sterimol/L: 18.4353 
 
 Surface and Volume Properties
  Accessible surface: 680.422  Positive charged surface: 448.936  Negative charged surface: 231.486  Volume: 375.375
  Hydrophobic surface: 558.114  Hydrophilic surface: 122.308
 
 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.