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ANALYTICONDISCOVERY-ZINC08298994

 MMsINC code: MMs00040604
Type: Neutral
Formula: C26H31N5O2S
SMILES:   S(Cc1nnn(c1)CC1N2CC(C(C1)CC2)C(=O)NCc1ccccc1OC)c1ccccc1
InChI:   InChI=1/C26H31N5O2S/c1-33-25-10-6-5-7-20(25)14-27-26(32)24-17-30-12-11-19(24)13-22(30)16-31-15-21(28-29-31)18-34-23-8-3-2-4-9-23/h2-10,15,19,22,24H,11-14,16-18H2,1H3,(H,27,32)/t19-,22-,24+/m1/s1

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Potential Energy
Epot(MMFF94)=112.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.633 g/mol  logS: -4.60018  SlogP: 4.405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396931  Sterimol/B1: 2.71922  Sterimol/B2: 5.32284  Sterimol/B3: 5.87538
  Sterimol/B4: 6.52787  Sterimol/L: 23.6855 
 
 Surface and Volume Properties
  Accessible surface: 806.681  Positive charged surface: 535.492  Negative charged surface: 271.189  Volume: 459.125
  Hydrophobic surface: 678.042  Hydrophilic surface: 128.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00040605
ANALYTICONDISCOVERY-ZINC08298994