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PUBCHEM-ZINC04572733

 MMsINC code: MMs03136179
Type: Neutral
Formula: C20H21N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1c2c(ccc1)cccc2)C(CC)C
InChI:   InChI=1/C20H21N3O2S/c1-3-14(2)23(13-18(24)22-20-21-11-12-26-20)19(25)17-10-6-8-15-7-4-5-9-16(15)17/h4-12,14H,3,13H2,1-2H3,(H,21,22,24)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=106.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -5.62689  SlogP: 4.1757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.340743  Sterimol/B1: 4.08614  Sterimol/B2: 5.77898  Sterimol/B3: 5.87346
  Sterimol/B4: 6.15794  Sterimol/L: 13.4242 
 
 Surface and Volume Properties
  Accessible surface: 604.869  Positive charged surface: 357.911  Negative charged surface: 239.425  Volume: 350.25
  Hydrophobic surface: 491.039  Hydrophilic surface: 113.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.