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ENAMINE-ZINC03369095

 MMsINC code: MMs01400610
Type: Neutral
Formula: C20H23N3OS
SMILES:   s1cc(c2c1N=C(NC2=O)CN1CCCCC1C)-c1ccc(cc1)C
InChI:   InChI=1/C20H23N3OS/c1-13-6-8-15(9-7-13)16-12-25-20-18(16)19(24)21-17(22-20)11-23-10-4-3-5-14(23)2/h6-9,12,14H,3-5,10-11H2,1-2H3,(H,21,22,24)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=71.2557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.49 g/mol  logS: -6.03601  SlogP: 4.37132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367312  Sterimol/B1: 3.12848  Sterimol/B2: 3.606  Sterimol/B3: 3.94054
  Sterimol/B4: 5.55899  Sterimol/L: 18.2377 
 
 Surface and Volume Properties
  Accessible surface: 603.89  Positive charged surface: 389.759  Negative charged surface: 214.131  Volume: 344.375
  Hydrophobic surface: 522.984  Hydrophilic surface: 80.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01400611
ENAMINE-ZINC03369095