MMsINC Database Search


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MMsINC code: MMs01042632

Type: Neutral
Formula: C₁₈H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)NC(CC)C

InChI:

InChI=1/C18H23N3O3S/c1-4-13(2)19-18(22)17-11-15(12-20(17)3)25(23,24)21-10-9-14-7-5-6-8-16(14)21/h5-8,11-13H,4,9-10H2,1-3H3,(H,19,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8202 kcal/mol

Physical Properties
Molecular Weight: 361.466 g/mol	logS: -2.79864	SlogP: 2.66397	Reactive groups: 0

Topological Properties
Globularity: 0.0967122	Sterimol/B1: 2.44885	Sterimol/B2: 3.15622	Sterimol/B3: 5.72117
Sterimol/B4: 8.67236	Sterimol/L: 15.3615

Surface and Volume Properties
Accessible surface: 616.187	Positive charged surface: 396.091	Negative charged surface: 220.095	Volume: 340.625
Hydrophobic surface: 474.891	Hydrophilic surface: 141.296

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

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.