MMsINC Database Search


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MMsINC code: MMs01010447

Type: Neutral
Formula: C₂₂H₂₁N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1C)-c1nc2n(c1)C=CC(=C2)C)c1ccc(cc1)C

InChI:

InChI=1/C22H21N3O2S/c1-15-4-8-19(9-5-15)28(26,27)24-20-13-18(7-6-17(20)3)21-14-25-11-10-16(2)12-22(25)23-21/h4-14,24H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6081 kcal/mol

Physical Properties
Molecular Weight: 391.495 g/mol	logS: -5.63753	SlogP: 4.85534	Reactive groups: 0

Topological Properties
Globularity: 0.138355	Sterimol/B1: 2.26488	Sterimol/B2: 2.49439	Sterimol/B3: 7.09369
Sterimol/B4: 9.6631	Sterimol/L: 16.2698

Surface and Volume Properties
Accessible surface: 650.631	Positive charged surface: 352.499	Negative charged surface: 298.133	Volume: 369
Hydrophobic surface: 551.401	Hydrophilic surface: 99.23

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.