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NCID-ZINC01570701

 MMsINC code: MMs02230974
Type: Neutral
Formula: C19H34N2S
SMILES:   S=C(NC1C2CC3CC1CC(C2)C3)NC(CC(C)(C)C)(C)C
InChI:   InChI=1/C19H34N2S/c1-18(2,3)11-19(4,5)21-17(22)20-16-14-7-12-6-13(9-14)10-15(16)8-12/h12-16H,6-11H2,1-5H3,(H2,20,21,22)/t12-,13+,14-,15+,16-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.561 g/mol  logS: -6.25107  SlogP: 4.49  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141125  Sterimol/B1: 3.4707  Sterimol/B2: 3.7484  Sterimol/B3: 4.23153
  Sterimol/B4: 6.24548  Sterimol/L: 13.6185 
 
 Surface and Volume Properties
  Accessible surface: 535.109  Positive charged surface: 397.079  Negative charged surface: 138.03  Volume: 335.75
  Hydrophobic surface: 420.924  Hydrophilic surface: 114.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.