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ENAMINE-ZINC03545232

 MMsINC code: MMs01500463
Type: Neutral
Formula: C25H23FN6O2S
SMILES:   S(CC(=O)N1NC(=CC1c1occc1)c1ccc(cc1)C)c1nnc(n1N)Cc1ccccc1F
InChI:   InChI=1/C25H23FN6O2S/c1-16-8-10-17(11-9-16)20-14-21(22-7-4-12-34-22)32(30-20)24(33)15-35-25-29-28-23(31(25)27)13-18-5-2-3-6-19(18)26/h2-12,14,21,30H,13,15,27H2,1H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=122.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.563 g/mol  logS: -7.76155  SlogP: 3.93999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663048  Sterimol/B1: 2.20862  Sterimol/B2: 4.34134  Sterimol/B3: 4.45141
  Sterimol/B4: 12.3288  Sterimol/L: 19.7057 
 
 Surface and Volume Properties
  Accessible surface: 802.632  Positive charged surface: 428.094  Negative charged surface: 374.538  Volume: 446.375
  Hydrophobic surface: 628.594  Hydrophilic surface: 174.038
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.