MMsINC Database Search


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MMsINC code: MMs00975043

Type: Neutral
Formula: C₂₀H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc2CCN(c2cc1)C(=O)CC

InChI:

InChI=1/C20H22N2O3S/c1-3-20(23)21-11-10-16-13-17(8-9-18(16)21)26(24,25)22-14(2)12-15-6-4-5-7-19(15)22/h4-9,13-14H,3,10-12H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.394 kcal/mol

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -4.12248	SlogP: 3.12554	Reactive groups: 0

Topological Properties
Globularity: 0.0899771	Sterimol/B1: 2.95463	Sterimol/B2: 4.08977	Sterimol/B3: 5.63013
Sterimol/B4: 6.39089	Sterimol/L: 16.3258

Surface and Volume Properties
Accessible surface: 601.596	Positive charged surface: 375.553	Negative charged surface: 226.043	Volume: 343.5
Hydrophobic surface: 491.159	Hydrophilic surface: 110.437

Pharmacophoric Properties
Hydrogen bond donors: 0	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.