MMsINC Database Search


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MMsINC code: MMs03020317

Type: Neutral
Formula: C₁₄H₂₃N₃O₃S

SMILES:

S(=O)(=O)(NC(C(=O)CN)CCCCN)c1ccc(cc1)C

InChI:

InChI=1/C14H23N3O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-16)4-2-3-9-15/h5-8,13,17H,2-4,9-10,15-16H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5935 kcal/mol

Physical Properties
Molecular Weight: 313.422 g/mol	logS: -2.01616	SlogP: 0.29872	Reactive groups: 1

Topological Properties
Globularity: 0.0648915	Sterimol/B1: 3.27187	Sterimol/B2: 3.72762	Sterimol/B3: 5.12242
Sterimol/B4: 5.53576	Sterimol/L: 17.1421

Surface and Volume Properties
Accessible surface: 554.419	Positive charged surface: 377.209	Negative charged surface: 177.21	Volume: 297.625
Hydrophobic surface: 341.053	Hydrophilic surface: 213.366

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03020318
PUBCHEM-ZINC03606253