MMsINC Database Search


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MMsINC code: MMs01626319

Type: Tautomer
Formula: C₁₈H₂₃N₃O₃S₂

SMILES:

s1cccc1S(=O)(=O)Nc1ccc(cc1)C(=O)N(C)C1CCN(CC1)C

InChI:

InChI=1/C18H23N3O3S2/c1-20-11-9-16(10-12-20)21(2)18(22)14-5-7-15(8-6-14)19-26(23,24)17-4-3-13-25-17/h3-8,13,16,19H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7278 kcal/mol

Physical Properties
Molecular Weight: 393.532 g/mol	logS: -3.50214	SlogP: 2.7151	Reactive groups: 0

Topological Properties
Globularity: 0.0659034	Sterimol/B1: 3.72795	Sterimol/B2: 4.00965	Sterimol/B3: 4.47989
Sterimol/B4: 4.66905	Sterimol/L: 18.1587

Surface and Volume Properties
Accessible surface: 629.776	Positive charged surface: 396.119	Negative charged surface: 233.657	Volume: 355
Hydrophobic surface: 512.141	Hydrophilic surface: 117.635

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

search links for this molecule:

Parent related molecule:

MMs01626318
ENAMINE-ZINC05602320