MMsINC Database Search


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MMsINC code: MMs03177575

Type: Neutral
Formula: C₁₃H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NCCN(C)C

InChI:

InChI=1/C13H21N3O3S/c1-15(2)10-9-14-13(17)11-5-7-12(8-6-11)20(18,19)16(3)4/h5-8H,9-10H2,1-4H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0687 kcal/mol

Physical Properties
Molecular Weight: 299.395 g/mol	logS: -1.34246	SlogP: 0.2283	Reactive groups: 0

Topological Properties
Globularity: 0.0363944	Sterimol/B1: 3.59486	Sterimol/B2: 3.68403	Sterimol/B3: 3.92798
Sterimol/B4: 4.69064	Sterimol/L: 17.5724

Surface and Volume Properties
Accessible surface: 554.806	Positive charged surface: 414.829	Negative charged surface: 139.977	Volume: 281.75
Hydrophobic surface: 450.363	Hydrophilic surface: 104.443

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

MMs03177576
PUBCHEM-ZINC04834083