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MMsINC code: MMs01187168

Type: Neutral
Formula: C₁₉H₂₈N₄O₂S

SMILES:

S1CC(=O)N(CCN2CCN(CC2)C(=O)NCC)C1c1ccc(cc1)C

InChI:

InChI=1/C19H28N4O2S/c1-3-20-19(25)22-11-8-21(9-12-22)10-13-23-17(24)14-26-18(23)16-6-4-15(2)5-7-16/h4-7,18H,3,8-14H2,1-2H3,(H,20,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7955 kcal/mol

Physical Properties
Molecular Weight: 376.525 g/mol	logS: -3.20213	SlogP: 2.01162	Reactive groups: 0

Topological Properties
Globularity: 0.0629782	Sterimol/B1: 3.50654	Sterimol/B2: 3.8894	Sterimol/B3: 4.49964
Sterimol/B4: 7.6371	Sterimol/L: 16.682

Surface and Volume Properties
Accessible surface: 661.536	Positive charged surface: 477.735	Negative charged surface: 183.801	Volume: 371.375
Hydrophobic surface: 524.115	Hydrophilic surface: 137.421

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

MMs01187169
COMGENEX-ZINC06695529