MMsINC Database Search


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MMsINC code: MMs00288821

Type: Neutral
Formula: C₁₇H₂₆N₄O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)CCNC(=O)C(=O)Nc1cc(C)c(cc1)C)C

InChI:

InChI=1/C17H26N4O4S/c1-13-4-5-15(12-14(13)2)19-17(23)16(22)18-6-7-20-8-10-21(11-9-20)26(3,24)25/h4-5,12H,6-11H2,1-3H3,(H,18,22)(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.197 kcal/mol

Physical Properties
Molecular Weight: 382.485 g/mol	logS: -2.63815	SlogP: -0.06466	Reactive groups: 0

Topological Properties
Globularity: 0.0252234	Sterimol/B1: 3.70705	Sterimol/B2: 3.93851	Sterimol/B3: 4.079
Sterimol/B4: 4.71322	Sterimol/L: 22.4237

Surface and Volume Properties
Accessible surface: 675.37	Positive charged surface: 448.072	Negative charged surface: 227.299	Volume: 353.375
Hydrophobic surface: 511.355	Hydrophilic surface: 164.015

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00288822
ASINEX-ZINC03465231