MMsINC Database Search


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MMsINC code: MMs03245518

Type: Ionized
Formula: C₉H₁₆NO₃S₂-

SMILES:

S(C(C(=O)NC(C(=O)[O-])CSC)(C)C)C

InChI:

InChI=1/C9H17NO3S2/c1-9(2,15-4)8(13)10-6(5-14-3)7(11)12/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2299 kcal/mol

Physical Properties
Molecular Weight: 250.363 g/mol	logS: -2.65758	SlogP: -0.2743	Reactive groups: 0

Topological Properties
Globularity: 0.0948671	Sterimol/B1: 3.14104	Sterimol/B2: 3.77613	Sterimol/B3: 3.98398
Sterimol/B4: 5.94555	Sterimol/L: 13.2416

Surface and Volume Properties
Accessible surface: 460.736	Positive charged surface: 238.227	Negative charged surface: 222.509	Volume: 232.625
Hydrophobic surface: 263.866	Hydrophilic surface: 196.87

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03245517
PUBCHEM-ZINC05350699