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NANOSIN-ZINC02027007

 MMsINC code: MMs02201738
Type: Neutral
Formula: C19H18ClF3N2O4
SMILES:   Clc1cc(NC(=O)N(C)c2ccc(cc2)C(O)(C(OCC)=O)C(F)(F)F)ccc1
InChI:   InChI=1/C19H18ClF3N2O4/c1-3-29-16(26)18(28,19(21,22)23)12-7-9-15(10-8-12)25(2)17(27)24-14-6-4-5-13(20)11-14/h4-11,28H,3H2,1-2H3,(H,24,27)/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.81 g/mol  logS: -5.46974  SlogP: 5.0527  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0470578  Sterimol/B1: 2.76858  Sterimol/B2: 4.2065  Sterimol/B3: 4.51387
  Sterimol/B4: 5.9477  Sterimol/L: 20.0225 
 
 Surface and Volume Properties
  Accessible surface: 674.74  Positive charged surface: 343.772  Negative charged surface: 330.967  Volume: 356
  Hydrophobic surface: 482.582  Hydrophilic surface: 192.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.