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ENAMINE-ZINC03350338

 MMsINC code: MMs01389172
Type: Neutral
Formula: C21H25N3OS
SMILES:   s1cc(c2c1N=C(NC2=O)CN1CC(CC(C1)C)C)-c1ccc(cc1)C
InChI:   InChI=1/C21H25N3OS/c1-13-4-6-16(7-5-13)17-12-26-21-19(17)20(25)22-18(23-21)11-24-9-14(2)8-15(3)10-24/h4-7,12,14-15H,8-11H2,1-3H3,(H,22,23,25)/t14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=79.7974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.517 g/mol  logS: -6.11234  SlogP: 4.47482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306836  Sterimol/B1: 3.1447  Sterimol/B2: 3.17611  Sterimol/B3: 3.35344
  Sterimol/B4: 5.58317  Sterimol/L: 19.4709 
 
 Surface and Volume Properties
  Accessible surface: 622.065  Positive charged surface: 405.374  Negative charged surface: 216.691  Volume: 359.125
  Hydrophobic surface: 518.957  Hydrophilic surface: 103.108
 
 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


MMs01389173
ENAMINE-ZINC03350338