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PUBCHEM-ZINC02780528

 MMsINC code: MMs02923931
Type: Neutral
Formula: C16H16F3N5O2S
SMILES:   s1c2N=C(N(NC(=O)c3nn(C)c(c3)C(F)(F)F)C(=O)c2cc1CCC)C
InChI:   InChI=1/C16H16F3N5O2S/c1-4-5-9-6-10-14(27-9)20-8(2)24(15(10)26)22-13(25)11-7-12(16(17,18)19)23(3)21-11/h6-7H,4-5H2,1-3H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=66.7794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.397 g/mol  logS: -4.83304  SlogP: 3.97427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398759  Sterimol/B1: 2.77449  Sterimol/B2: 3.07744  Sterimol/B3: 3.99575
  Sterimol/B4: 7.26124  Sterimol/L: 19.101 
 
 Surface and Volume Properties
  Accessible surface: 632.584  Positive charged surface: 330.387  Negative charged surface: 302.196  Volume: 327.375
  Hydrophobic surface: 393.067  Hydrophilic surface: 239.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.