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ANALYTICONDISCOVERY-ZINC04222511

 MMsINC code: MMs00030963
Type: Neutral
Formula: C27H40N4O3S
SMILES:   s1c2c(nc1NCc1ccccc1)C(CC(=O)NCCN(C)C)C1(C(C2)C(CO)(C)C(O)CC1
)C
InChI:   InChI=1/C27H40N4O3S/c1-26-11-10-22(33)27(2,17-32)21(26)15-20-24(19(26)14-23(34)28-12-13-31(3)4)30-25(35-20)29-16-18-8-6-5-7-9-18/h5-9,19,21-22,32-33H,10-17H2,1-4H3,(H,28,34)(H,29,30)/t19-,21+,22-,26+,27+/m1/s1

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Potential Energy
Epot(MMFF94)=200.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.708 g/mol  logS: -3.86557  SlogP: 3.50497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584258  Sterimol/B1: 2.37774  Sterimol/B2: 4.96899  Sterimol/B3: 7.10517
  Sterimol/B4: 7.31848  Sterimol/L: 18.3772 
 
 Surface and Volume Properties
  Accessible surface: 807.158  Positive charged surface: 602.863  Negative charged surface: 204.294  Volume: 485.75
  Hydrophobic surface: 632.745  Hydrophilic surface: 174.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00030964
ANALYTICONDISCOVERY-ZINC04222511