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ANALYTICONDISCOVERY-ZINC03840986

MMsINC code: MMs00027811

Type: Ionized
Formula: C27H40N5O3S+
SMILES:   s1c2CC3(C(C(O)C(CC3)C(C(=O)N3CC[NH+](CC3)C)C)C(c2nc1NC(=O)c1
n(ccc1)C)C)C
InChI:   InChI=1/C27H39N5O3S/c1-16(25(35)32-13-11-30(4)12-14-32)18-8-9-27(3)15-20-22(17(2)21(27)23(18)33)28-26(36-20)29-24(34)19-7-6-10-31(19)5/h6-7,10,16-18,21,23,33H,8-9,11-15H2,1-5H3,(H,28,29,34)/p+1/t16-,17-,18+,21+,23-,27-/m0/s1

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Potential Energy
Epot(MMFF94)=90.4745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.715 g/mol  logS: -3.62301  SlogP: 2.13907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737812  Sterimol/B1: 2.15643  Sterimol/B2: 4.43104  Sterimol/B3: 6.72243
  Sterimol/B4: 7.03662  Sterimol/L: 23.0038 
 
 Surface and Volume Properties
  Accessible surface: 807.402  Positive charged surface: 604.58  Negative charged surface: 202.822  Volume: 505.875
  Hydrophobic surface: 590.207  Hydrophilic surface: 217.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00027810
ANALYTICONDISCOVERY-ZINC03840986