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IBS-ZINC05179386

 MMsINC code: MMs01927770
Type: Neutral
Formula: C22H25N5O2S
SMILES:   S\1C=2N(N/C/1=C\C(=O)N1CCCCC1)C(=N)\C(=C/c1ccc(cc1)C(C)C)\C(
=O)N=2
InChI:   InChI=1/C22H25N5O2S/c1-14(2)16-8-6-15(7-9-16)12-17-20(23)27-22(24-21(17)29)30-18(25-27)13-19(28)26-10-4-3-5-11-26/h6-9,12-14,23,25H,3-5,10-11H2,1-2H3/b17-12+,18-13+,23-20-

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Potential Energy
Epot(MMFF94)=100.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.541 g/mol  logS: -6.4101  SlogP: 3.47417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376084  Sterimol/B1: 2.14346  Sterimol/B2: 2.54105  Sterimol/B3: 4.86876
  Sterimol/B4: 10.3978  Sterimol/L: 17.5437 
 
 Surface and Volume Properties
  Accessible surface: 696.065  Positive charged surface: 441.771  Negative charged surface: 254.294  Volume: 396.5
  Hydrophobic surface: 457.01  Hydrophilic surface: 239.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01927771
IBS-ZINC05179386