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NCID-ZINC05606524

 MMsINC code: MMs02479779
Type: Neutral
Formula: C30H34N6O6S
SMILES:   S(C)c1nc(N(C)C)c2ncn(c2n1)C(=O)C(OC(=O)c1ccccc1)C(N(C)C)C(OC
(=O)c1ccccc1)C(O)C
InChI:   InChI=1/C30H34N6O6S/c1-18(37)23(41-28(39)19-13-9-7-10-14-19)22(34(2)3)24(42-29(40)20-15-11-8-12-16-20)27(38)36-17-31-21-25(35(4)5)32-30(43-6)33-26(21)36/h7-18,22-24,37H,1-6H3/t18-,22+,23-,24+/m1/s1

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Potential Energy
Epot(MMFF94)=265.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 606.704 g/mol  logS: -7.98977  SlogP: 3.0166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265285  Sterimol/B1: 2.94949  Sterimol/B2: 3.33373  Sterimol/B3: 8.97386
  Sterimol/B4: 10.0157  Sterimol/L: 17.9661 
 
 Surface and Volume Properties
  Accessible surface: 898.253  Positive charged surface: 575.72  Negative charged surface: 322.533  Volume: 557.5
  Hydrophobic surface: 709.993  Hydrophilic surface: 188.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.