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NCID-ZINC05722583

 MMsINC code: MMs02489434
Type: Neutral
Formula: C21H26N2OS
SMILES:   S1c2c(cccc2C)C(NC(=O)CCN(CC)CC)c2c1cccc2
InChI:   InChI=1/C21H26N2OS/c1-4-23(5-2)14-13-19(24)22-20-16-10-6-7-12-18(16)25-21-15(3)9-8-11-17(20)21/h6-12,20H,4-5,13-14H2,1-3H3,(H,22,24)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.518 g/mol  logS: -4.49766  SlogP: 4.49262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030726  Sterimol/B1: 3.28941  Sterimol/B2: 3.41616  Sterimol/B3: 4.82831
  Sterimol/B4: 7.51363  Sterimol/L: 16.849 
 
 Surface and Volume Properties
  Accessible surface: 625.854  Positive charged surface: 399.044  Negative charged surface: 226.81  Volume: 359.75
  Hydrophobic surface: 526.465  Hydrophilic surface: 99.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02489435
NCID-ZINC05722583