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ASINEX-ZINC02309578

 MMsINC code: MMs00268494
Type: Neutral
Formula: C20H24N4O2S
SMILES:   S1\C(=C/c2ccc(OC(C)C)cc2)\C(=O)N=C1N1CCN(CC1)CCC#N
InChI:   InChI=1/C20H24N4O2S/c1-15(2)26-17-6-4-16(5-7-17)14-18-19(25)22-20(27-18)24-12-10-23(11-13-24)9-3-8-21/h4-7,14-15H,3,9-13H2,1-2H3/b18-14-

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Potential Energy
Epot(MMFF94)=113.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.504 g/mol  logS: -4.09026  SlogP: 2.97538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399304  Sterimol/B1: 2.03276  Sterimol/B2: 3.808  Sterimol/B3: 4.92714
  Sterimol/B4: 8.57893  Sterimol/L: 19.1748 
 
 Surface and Volume Properties
  Accessible surface: 681.242  Positive charged surface: 456.95  Negative charged surface: 224.292  Volume: 370.375
  Hydrophobic surface: 447.896  Hydrophilic surface: 233.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00268495
ASINEX-ZINC02309578