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MMsINC code: MMs01211479

Type: Ionized
Formula: C₂₀H₃₀N₅OS+

SMILES:

S(Cc1ccc(cc1)C(=O)NCC[NH+](C)C)c1nc(cc(n1)N(C)C)CC

InChI:

InChI=1/C20H29N5OS/c1-6-17-13-18(25(4)5)23-20(22-17)27-14-15-7-9-16(10-8-15)19(26)21-11-12-24(2)3/h7-10,13H,6,11-12,14H2,1-5H3,(H,21,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7527 kcal/mol

Physical Properties
Molecular Weight: 388.56 g/mol	logS: -4.45224	SlogP: 1.53797	Reactive groups: 0

Topological Properties
Globularity: 0.0303761	Sterimol/B1: 2.44434	Sterimol/B2: 3.22787	Sterimol/B3: 4.74011
Sterimol/B4: 8.9701	Sterimol/L: 21.5907

Surface and Volume Properties
Accessible surface: 746.638	Positive charged surface: 581.024	Negative charged surface: 165.614	Volume: 401.25
Hydrophobic surface: 557.435	Hydrophilic surface: 189.203

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01211478
COMGENEX-ZINC06802056