MMsINC Database Search


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MMsINC code: MMs01485230

Type: Neutral
Formula: C₂₂H₂₁N₃O₃S

SMILES:

S(CC(=O)N1CCCC1=O)C1=Nc2c(cccc2)C(=O)N1c1cccc(C)c1C

InChI:

InChI=1/C22H21N3O3S/c1-14-7-5-10-18(15(14)2)25-21(28)16-8-3-4-9-17(16)23-22(25)29-13-20(27)24-12-6-11-19(24)26/h3-5,7-10H,6,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6193 kcal/mol

Physical Properties
Molecular Weight: 407.494 g/mol	logS: -6.27797	SlogP: 3.83354	Reactive groups: 0

Topological Properties
Globularity: 0.0940966	Sterimol/B1: 2.11614	Sterimol/B2: 2.56613	Sterimol/B3: 6.03966
Sterimol/B4: 11.3517	Sterimol/L: 15.286

Surface and Volume Properties
Accessible surface: 659.48	Positive charged surface: 399.753	Negative charged surface: 259.727	Volume: 378.375
Hydrophobic surface: 549.693	Hydrophilic surface: 109.787

Pharmacophoric Properties
Hydrogen bond donors: 0	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.