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COMGENEX-ZINC04570092

 MMsINC code: MMs01147097
Type: Neutral
Formula: C21H25N3O2S
SMILES:   s1c2n(C(C)c3ccccc3)c(cc2cc1)C(=O)NCCN1CCOCC1
InChI:   InChI=1/C21H25N3O2S/c1-16(17-5-3-2-4-6-17)24-19(15-18-7-14-27-21(18)24)20(25)22-8-9-23-10-12-26-13-11-23/h2-7,14-16H,8-13H2,1H3,(H,22,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -4.57057  SlogP: 3.4696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594148  Sterimol/B1: 2.31265  Sterimol/B2: 4.74103  Sterimol/B3: 5.07875
  Sterimol/B4: 6.12457  Sterimol/L: 17.1499 
 
 Surface and Volume Properties
  Accessible surface: 631.685  Positive charged surface: 421.454  Negative charged surface: 204.511  Volume: 370.125
  Hydrophobic surface: 562.397  Hydrophilic surface: 69.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01147098
COMGENEX-ZINC04570092