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IFLAB-ZINC02722562

 MMsINC code: MMs02002176
Type: Neutral
Formula: C20H24N4OS
SMILES:   S=C(N(Cc1ccncc1)CCc1c2cc(OC)ccc2[nH]c1C)NC
InChI:   InChI=1/C20H24N4OS/c1-14-17(18-12-16(25-3)4-5-19(18)23-14)8-11-24(20(26)21-2)13-15-6-9-22-10-7-15/h4-7,9-10,12,23H,8,11,13H2,1-3H3,(H,21,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.505 g/mol  logS: -3.94472  SlogP: 3.69529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864072  Sterimol/B1: 2.35018  Sterimol/B2: 2.7563  Sterimol/B3: 5.11205
  Sterimol/B4: 9.6416  Sterimol/L: 16.4904 
 
 Surface and Volume Properties
  Accessible surface: 632.993  Positive charged surface: 452.748  Negative charged surface: 175.251  Volume: 364.125
  Hydrophobic surface: 523.398  Hydrophilic surface: 109.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.