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PUBCHEM-ZINC00746264

 MMsINC code: MMs02736567
Type: Neutral
Formula: C21H31N3O2S
SMILES:   S1CC(N(C(=O)c2ccc(cc2)C)C1CC)C(=O)NCCN1CCCCC1
InChI:   InChI=1/C21H31N3O2S/c1-3-19-24(21(26)17-9-7-16(2)8-10-17)18(15-27-19)20(25)22-11-14-23-12-5-4-6-13-23/h7-10,18-19H,3-6,11-15H2,1-2H3,(H,22,25)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.564 g/mol  logS: -4.27398  SlogP: 2.89082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860994  Sterimol/B1: 2.19782  Sterimol/B2: 3.96292  Sterimol/B3: 5.68619
  Sterimol/B4: 7.52754  Sterimol/L: 19.9212 
 
 Surface and Volume Properties
  Accessible surface: 674.831  Positive charged surface: 475.742  Negative charged surface: 199.089  Volume: 384.375
  Hydrophobic surface: 563.862  Hydrophilic surface: 110.969
 
 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


MMs02736568
PUBCHEM-ZINC00746264