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NCID-ZINC04416275

MMsINC code: MMs02386112

Type: Neutral
Formula: C24H35NO4S
SMILES:   S1CC(NC12CC1CCC3C(C1(CC2)C)C(=O)CC1(C3CCC1C(=O)C)C)C(O)=O
InChI:   InChI=1/C24H35NO4S/c1-13(26)16-6-7-17-15-5-4-14-10-24(25-18(12-30-24)21(28)29)9-8-22(14,2)20(15)19(27)11-23(16,17)3/h14-18,20,25H,4-12H2,1-3H3,(H,28,29)/t14-,15+,16-,17-,18-,20-,22-,23+,24+/m0/s1

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Potential Energy
Epot(MMFF94)=168.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.613 g/mol  logS: -5.28858  SlogP: 3.8992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11223  Sterimol/B1: 2.5297  Sterimol/B2: 3.66283  Sterimol/B3: 4.78558
  Sterimol/B4: 7.10689  Sterimol/L: 18.668 
 
 Surface and Volume Properties
  Accessible surface: 635.29  Positive charged surface: 429.097  Negative charged surface: 206.193  Volume: 410
  Hydrophobic surface: 427.143  Hydrophilic surface: 208.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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


MMs02386113
NCID-ZINC04416275