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CHEMDIV-ZINC03007057

 MMsINC code: MMs00901041
Type: Ionized
Formula: C29H40N3O5S2+
SMILES:   s1c2c(CC[NH+](C2)CC)c(C(OCC)=O)c1NC(=O)c1ccc(S(=O)(=O)N2CC3(
CC(CC2C3)(C)C)C)cc1
InChI:   InChI=1/C29H39N3O5S2/c1-6-31-13-12-22-23(16-31)38-26(24(22)27(34)37-7-2)30-25(33)19-8-10-21(11-9-19)39(35,36)32-18-29(5)15-20(32)14-28(3,4)17-29/h8-11,20H,6-7,12-18H2,1-5H3,(H,30,33)/p+1/t20-,29-/m1/s1

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Potential Energy
Epot(MMFF94)=84.7807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 574.787 g/mol  logS: -6.86674  SlogP: 3.99367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465279  Sterimol/B1: 2.14557  Sterimol/B2: 4.55294  Sterimol/B3: 5.42714
  Sterimol/B4: 11.3152  Sterimol/L: 22.8857 
 
 Surface and Volume Properties
  Accessible surface: 878.538  Positive charged surface: 595.256  Negative charged surface: 283.282  Volume: 543.75
  Hydrophobic surface: 645.67  Hydrophilic surface: 232.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00901040
CHEMDIV-ZINC03007057