MMsINC Database Search


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MMsINC code: MMs02888234

Type: Neutral
Formula: C₂₀H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc2c(oc(C(=O)NCc3ncccc3)c2C)cc1

InChI:

InChI=1/C20H21N3O4S/c1-14-17-12-16(28(25,26)23-10-4-5-11-23)7-8-18(17)27-19(14)20(24)22-13-15-6-2-3-9-21-15/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9907 kcal/mol

Physical Properties
Molecular Weight: 399.471 g/mol	logS: -4.41835	SlogP: 3.11712	Reactive groups: 0

Topological Properties
Globularity: 0.068522	Sterimol/B1: 2.08811	Sterimol/B2: 4.29877	Sterimol/B3: 4.41045
Sterimol/B4: 7.38208	Sterimol/L: 19.2186

Surface and Volume Properties
Accessible surface: 667.211	Positive charged surface: 434.864	Negative charged surface: 226.42	Volume: 362.375
Hydrophobic surface: 544.015	Hydrophilic surface: 123.196

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

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Ions/Tautomers related molecules: no related molecules available.