MMsINC Database Search


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MMsINC code: MMs01631028

Type: Neutral
Formula: C₂₃H₂₁N₃O₃S

SMILES:

S(=O)(=O)(CC)c1cc2nc(oc2cc1)Nc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C23H21N3O3S/c1-3-26-20-8-6-5-7-17(20)18-13-15(9-11-21(18)26)24-23-25-19-14-16(30(27,28)4-2)10-12-22(19)29-23/h5-14H,3-4H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1167 kcal/mol

Physical Properties
Molecular Weight: 419.505 g/mol	logS: -7.06265	SlogP: 5.7592	Reactive groups: 0

Topological Properties
Globularity: 0.0242373	Sterimol/B1: 2.60236	Sterimol/B2: 4.38418	Sterimol/B3: 4.5716
Sterimol/B4: 6.95143	Sterimol/L: 20.356

Surface and Volume Properties
Accessible surface: 687.018	Positive charged surface: 384.605	Negative charged surface: 291.118	Volume: 384
Hydrophobic surface: 517.911	Hydrophilic surface: 169.107

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.