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COMGENEX-ZINC06777251

 MMsINC code: MMs01209579
Type: Neutral
Formula: C20H30N4O2S
SMILES:   S1C(C)C(=O)N(CCN2CCN(CC2)C(=O)NCC)C1c1ccccc1C
InChI:   InChI=1/C20H30N4O2S/c1-4-21-20(26)23-12-9-22(10-13-23)11-14-24-18(25)16(3)27-19(24)17-8-6-5-7-15(17)2/h5-8,16,19H,4,9-14H2,1-3H3,(H,21,26)/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.552 g/mol  logS: -3.52934  SlogP: 2.40012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948143  Sterimol/B1: 4.02938  Sterimol/B2: 4.61772  Sterimol/B3: 4.74335
  Sterimol/B4: 7.63971  Sterimol/L: 17.6658 
 
 Surface and Volume Properties
  Accessible surface: 662.459  Positive charged surface: 469.615  Negative charged surface: 192.844  Volume: 384
  Hydrophobic surface: 514.683  Hydrophilic surface: 147.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01209580
COMGENEX-ZINC06777251