MMsINC Database Search


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MMsINC code: MMs03175013

Type: Neutral
Formula: C₁₄H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCCCC)c1ccccc1)N(C)C

InChI:

InChI=1/C14H23N3O3S/c1-4-5-11-15-14(18)12-17(21(19,20)16(2)3)13-9-7-6-8-10-13/h6-10H,4-5,11-12H2,1-3H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5504 kcal/mol

Physical Properties
Molecular Weight: 313.422 g/mol	logS: -2.28808	SlogP: 1.2157	Reactive groups: 0

Topological Properties
Globularity: 0.103558	Sterimol/B1: 3.09305	Sterimol/B2: 4.66475	Sterimol/B3: 5.30799
Sterimol/B4: 5.76832	Sterimol/L: 15.335

Surface and Volume Properties
Accessible surface: 552.445	Positive charged surface: 390.953	Negative charged surface: 161.492	Volume: 300.75
Hydrophobic surface: 443.053	Hydrophilic surface: 109.392

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.