MMsINC Database Search


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MMsINC code: MMs00886137

Type: Neutral
Formula: C₂₀H₂₃N₃O₃S₂

SMILES:

S(CCNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C20H23N3O3S2/c1-14-19(17-6-4-5-7-18(17)22-14)27-13-12-21-20(24)15-8-10-16(11-9-15)28(25,26)23(2)3/h4-11,22H,12-13H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7194 kcal/mol

Physical Properties
Molecular Weight: 417.554 g/mol	logS: -4.8636	SlogP: 3.24872	Reactive groups: 0

Topological Properties
Globularity: 0.081744	Sterimol/B1: 2.37004	Sterimol/B2: 2.53333	Sterimol/B3: 6.30624
Sterimol/B4: 7.06845	Sterimol/L: 19.8462

Surface and Volume Properties
Accessible surface: 701.112	Positive charged surface: 429.071	Negative charged surface: 267.609	Volume: 383.75
Hydrophobic surface: 547.967	Hydrophilic surface: 153.145

Pharmacophoric Properties
Hydrogen bond donors: 2	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.