MMsINC Database Search


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MMsINC code: MMs01655285

Type: Neutral
Formula: C₁₅H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(NC(=O)CCNC(=O)C)ccc1

InChI:

InChI=1/C15H21N3O4S/c1-12(19)16-8-7-15(20)17-13-5-4-6-14(11-13)23(21,22)18-9-2-3-10-18/h4-6,11H,2-3,7-10H2,1H3,(H,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9164 kcal/mol

Physical Properties
Molecular Weight: 339.416 g/mol	logS: -2.11476	SlogP: 0.9358	Reactive groups: 0

Topological Properties
Globularity: 0.037289	Sterimol/B1: 3.30657	Sterimol/B2: 3.56036	Sterimol/B3: 4.51759
Sterimol/B4: 6.0732	Sterimol/L: 19.1181

Surface and Volume Properties
Accessible surface: 597.825	Positive charged surface: 393.851	Negative charged surface: 203.974	Volume: 308.375
Hydrophobic surface: 439.422	Hydrophilic surface: 158.403

Pharmacophoric Properties
Hydrogen bond donors: 2	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.