MMsINC Database Search


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MMsINC code: MMs02058630

Type: Neutral
Formula: C₂₀H₁₉NO₃S₂

SMILES:

s1cccc1C(S(=O)(=O)c1ccccc1)CNC(=O)c1ccc(cc1)C

InChI:

InChI=1/C20H19NO3S2/c1-15-9-11-16(12-10-15)20(22)21-14-19(18-8-5-13-25-18)26(23,24)17-6-3-2-4-7-17/h2-13,19H,14H2,1H3,(H,21,22)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6588 kcal/mol

Physical Properties
Molecular Weight: 385.508 g/mol	logS: -5.51453	SlogP: 4.09702	Reactive groups: 0

Topological Properties
Globularity: 0.0424241	Sterimol/B1: 3.67107	Sterimol/B2: 4.09826	Sterimol/B3: 4.19463
Sterimol/B4: 6.41312	Sterimol/L: 17.0049

Surface and Volume Properties
Accessible surface: 617.723	Positive charged surface: 319.203	Negative charged surface: 298.52	Volume: 352.25
Hydrophobic surface: 539.9	Hydrophilic surface: 77.823

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.