MMsINC Database Search


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MMsINC code: MMs02927653

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S(=O)(=O)(N(Cc1ccc(-n2nccc2)cc1)C)c1cc(ccc1C)C

InChI:

InChI=1/C19H21N3O2S/c1-15-5-6-16(2)19(13-15)25(23,24)21(3)14-17-7-9-18(10-8-17)22-12-4-11-20-22/h4-13H,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4497 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -3.85464	SlogP: 3.57624	Reactive groups: 0

Topological Properties
Globularity: 0.200151	Sterimol/B1: 2.51601	Sterimol/B2: 3.72076	Sterimol/B3: 6.08214
Sterimol/B4: 6.95833	Sterimol/L: 14.553

Surface and Volume Properties
Accessible surface: 558.938	Positive charged surface: 347.339	Negative charged surface: 211.6	Volume: 342.25
Hydrophobic surface: 478.128	Hydrophilic surface: 80.81

Pharmacophoric Properties
Hydrogen bond donors: 0	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.