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PUBCHEM-ZINC02798066

 MMsINC code: MMs02929556
Type: Neutral
Formula: C21H21FN4O3S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)c1nn(cc1)COc1ccccc1F)C
InChI:   InChI=1/C21H21FN4O3S/c1-12-6-7-13-17(10-12)30-21(18(13)19(23)27)24-20(28)15-8-9-26(25-15)11-29-16-5-3-2-4-14(16)22/h2-5,8-9,12H,6-7,10-11H2,1H3,(H2,23,27)(H,24,28)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=102.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.488 g/mol  logS: -5.5042  SlogP: 3.86254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103123  Sterimol/B1: 3.00391  Sterimol/B2: 3.21196  Sterimol/B3: 4.54636
  Sterimol/B4: 5.71722  Sterimol/L: 22.3694 
 
 Surface and Volume Properties
  Accessible surface: 698.807  Positive charged surface: 421.685  Negative charged surface: 277.122  Volume: 378.625
  Hydrophobic surface: 497.835  Hydrophilic surface: 200.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.