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ENAMINE-ZINC03418363

 MMsINC code: MMs01430371
Type: Neutral
Formula: C19H21N3O3S
SMILES:   S1(=O)(=O)N=C(NC(C(=O)NCCCc2ccccc2)C)c2c1cccc2
InChI:   InChI=1/C19H21N3O3S/c1-14(19(23)20-13-7-10-15-8-3-2-4-9-15)21-18-16-11-5-6-12-17(16)26(24,25)22-18/h2-6,8-9,11-12,14H,7,10,13H2,1H3,(H,20,23)(H,21,22)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.461 g/mol  logS: -4.55815  SlogP: 1.86257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388863  Sterimol/B1: 2.224  Sterimol/B2: 3.79007  Sterimol/B3: 5.58459
  Sterimol/B4: 5.58825  Sterimol/L: 21.0138 
 
 Surface and Volume Properties
  Accessible surface: 659.164  Positive charged surface: 356.85  Negative charged surface: 302.313  Volume: 345
  Hydrophobic surface: 498.58  Hydrophilic surface: 160.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.