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ANALYTICONDISCOVERY-ZINC04221951

 MMsINC code: MMs00030354
Type: Neutral
Formula: C29H42N4O3S
SMILES:   s1c2CC3(C(C(O)C(CC3)C(C(=O)NCCN3CCOCC3)C)C(c2nc1NCc1ccccc1)C
)C
InChI:   InChI=1/C29H42N4O3S/c1-19(27(35)30-11-12-33-13-15-36-16-14-33)22-9-10-29(3)17-23-25(20(2)24(29)26(22)34)32-28(37-23)31-18-21-7-5-4-6-8-21/h4-8,19-20,22,24,26,34H,9-18H2,1-3H3,(H,30,35)(H,31,32)/t19-,20-,22+,24+,26-,29-/m0/s1

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Potential Energy
Epot(MMFF94)=152.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.746 g/mol  logS: -5.00025  SlogP: 4.15907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511191  Sterimol/B1: 2.04988  Sterimol/B2: 3.8891  Sterimol/B3: 6.69082
  Sterimol/B4: 6.94438  Sterimol/L: 25.6043 
 
 Surface and Volume Properties
  Accessible surface: 849.879  Positive charged surface: 623.423  Negative charged surface: 226.457  Volume: 515.125
  Hydrophobic surface: 693.698  Hydrophilic surface: 156.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00030355
ANALYTICONDISCOVERY-ZINC04221951