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ENAMINE-ZINC03206178

 MMsINC code: MMs01306042
Type: Ionized
Formula: C21H28N3OS+
SMILES:   S=C(Nc1ccc(cc1)C)NC(C([NH+]1CCOCC1)c1ccccc1)C
InChI:   InChI=1/C21H27N3OS/c1-16-8-10-19(11-9-16)23-21(26)22-17(2)20(18-6-4-3-5-7-18)24-12-14-25-15-13-24/h3-11,17,20H,12-15H2,1-2H3,(H2,22,23,26)/p+1/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.541 g/mol  logS: -5.37884  SlogP: 2.42182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796978  Sterimol/B1: 3.16656  Sterimol/B2: 4.64007  Sterimol/B3: 5.27692
  Sterimol/B4: 7.38235  Sterimol/L: 17.815 
 
 Surface and Volume Properties
  Accessible surface: 657.027  Positive charged surface: 434.101  Negative charged surface: 222.925  Volume: 383.75
  Hydrophobic surface: 552.696  Hydrophilic surface: 104.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01306041
ENAMINE-ZINC03206178