MMsINC Database Search


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MMsINC code: MMs01076205

Type: Neutral
Formula: C₂₃H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N\N=C\c1c2c(n(c1)Cc1ccccc1)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C23H21N3O3S/c1-29-20-11-13-21(14-12-20)30(27,28)25-24-15-19-17-26(16-18-7-3-2-4-8-18)23-10-6-5-9-22(19)23/h2-15,17,25H,16H2,1H3/b24-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.21 kcal/mol

Physical Properties
Molecular Weight: 419.505 g/mol	logS: -5.51483	SlogP: 4.277	Reactive groups: 0

Topological Properties
Globularity: 0.063378	Sterimol/B1: 2.52411	Sterimol/B2: 3.3486	Sterimol/B3: 5.26048
Sterimol/B4: 8.6642	Sterimol/L: 17.6677

Surface and Volume Properties
Accessible surface: 683.184	Positive charged surface: 387.028	Negative charged surface: 291.002	Volume: 390.125
Hydrophobic surface: 539.892	Hydrophilic surface: 143.292

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.